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Dimethyl 1,4-cubanedicarboxylate

PubChem CID
141480
Structure
Dimethyl 1,4-cubanedicarboxylate_small.png
Dimethyl 1,4-cubanedicarboxylate_3D_Structure.png
Dimethyl 1,4-cubanedicarboxylate__Crystal_Structure.png
Molecular Formula
Synonyms
  • Dimethyl 1,4-cubanedicarboxylate
  • 29412-62-2
  • dimethyl cubane-1,4-dicarboxylate
  • Cubane-1,4-dicarboylic acid dimethyl ester
  • 1,8-DIMETHYL CUBANE-1,8-DICARBOXYLATE
Molecular Weight
220.22 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Dimethyl 1,4-cubanedicarboxylate.png

1.2 3D Conformer

1.3 Crystal Structures

COD Number
Associated Article
Irngartinger, H.; Strack, S.. Dimethyl cubane-1,4-dicarboxylate. Acta Crystallographica Section C 1994;50(12):2017-2019. DOI: 10.1107/S0108270194004634
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
C 1 2/m 1
Hall space group symbol
-C 2y
Space group number
12
a
13.580 Å
b
6.4370 Å
c
5.8950 Å
α
90 °
β
92.120 °
γ
90 °
Z
2
Z'
0.25

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

dimethyl cubane-1,4-dicarboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C12H12O4/c1-15-9(13)11-3-6-4(11)8-5(11)7(3)12(6,8)10(14)16-2/h3-8H,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

OXBMFCGRQJNAOY-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

COC(=O)C12C3C4C1C5C2C3C45C(=O)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C12H12O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

29412-62-2

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 NSC Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
220.22 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
0
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
220.07355886 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
220.07355886 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
52.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
382
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 SpringerMaterials Properties

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
421243
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

1 of 2
Instrument Name
see comment
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
421243
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 IR Spectra

4.2.1 FTIR Spectra

Technique
Mull
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Aldrich
Catalog Number
421243
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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4.2.2 ATR-IR Spectra

Source of Sample
Aldrich
Catalog Number
421243
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Springer Nature References

7.3 Thieme References

7.4 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

8.4 Chemical-Disease Co-Occurrences in Patents

8.5 Chemical-Gene Co-Occurrences in Patents

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 ChemIDplus

10.2 UN GHS Classification

10.3 EPA DSSTox Classification

10.4 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  3. EPA DSSTox
    Cubane-1,4-dicarboylic acid dimethyl ester
    https://comptox.epa.gov/dashboard/DTXSID50183630
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  5. Japan Chemical Substance Dictionary (Nikkaji)
  6. SpectraBase
    1,4-Bis(methoxycarbonyl)-cubane
    https://spectrabase.com/spectrum/CSiojPVOy3U
    Dimethyl cubane-1,4-dicarboxylate
    https://spectrabase.com/spectrum/5NM0N5Gr5zC
    Dimethyl cubane-1,4-dicarboxylate
    https://spectrabase.com/spectrum/BgKHdxk1tvJ
    Dimethyl cubane-1,4-dicarboxylate
    https://spectrabase.com/spectrum/4JTxAewQvws
    Dimethyl cubane-1,4-dicarboxylate
    https://spectrabase.com/spectrum/Ac3g1uFoN4e
  7. Springer Nature
  8. SpringerMaterials
    dimethyl pentacyclo [4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylate
    https://materials.springer.com/substanceprofile/docs/smsid_eyqkfeoojzhtjcwj
  9. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  10. Wikidata
    Dimethyl 1,4-cubanedicarboxylate
    https://www.wikidata.org/wiki/Q72469637
  11. PubChem
  12. GHS Classification (UNECE)
  13. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  14. PATENTSCOPE (WIPO)
CONTENTS