Dimethyl 1,4-cubanedicarboxylate
PubChem CID
141480
Structure
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
See also: (1R,2R,3S,4S,5S,6R,8S)-cubane-1,4-dicarboxylate (annotation moved to).
Chemical Structure Depiction
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
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
dimethyl cubane-1,4-dicarboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
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)
OXBMFCGRQJNAOY-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
COC(=O)C12C3C4C1C5C2C3C45C(=O)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H12O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)
29412-62-2
- 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
- 1,4-Bis(methoxycarbonyl)cubane
- MFCD29060101
- Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylic acid, 1,4-dimethyl ester
- dimethylcubane-1,4-dicarboxylate
- Cubane-1,4-dicarboxylic acid dimethyl ester
- SCHEMBL352325
- DTXSID50183630
- OXBMFCGRQJNAOY-UHFFFAOYSA-N
- NSC124104
- AKOS015851360
- CS-W001051
- DIMETHYL1,4-CUBANEDICARBOXYLATE
- GS-8000
- NSC 124104
- NSC-124104
- SY074743
- DB-009216
- D5542
- D-4690
- EN300-156445
- F19635
- dimethyl pentacyclo [4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylate
Property Name
Property Value
Reference
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)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
(1R,2R,3S,4S,5S,6R,8S)-cubane-1,4-dicarboxylate (annotation moved to)
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=OXBMFCGRQJNAOY-UHFFFAOYSA-N
- ChemIDplusCubane-1,4-dicarboylic acid dimethyl esterhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0029412622ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless 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
- EPA DSSToxCubane-1,4-dicarboylic acid dimethyl esterhttps://comptox.epa.gov/dashboard/DTXSID50183630CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Crystallography Open Database (COD)LICENSEAll 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/
- Japan Chemical Substance Dictionary (Nikkaji)
- SpectraBase1,4-Bis(methoxycarbonyl)-cubanehttps://spectrabase.com/spectrum/CSiojPVOy3UDimethyl cubane-1,4-dicarboxylatehttps://spectrabase.com/spectrum/5NM0N5Gr5zCDimethyl cubane-1,4-dicarboxylatehttps://spectrabase.com/spectrum/BgKHdxk1tvJDimethyl cubane-1,4-dicarboxylatehttps://spectrabase.com/spectrum/4JTxAewQvwsDimethyl cubane-1,4-dicarboxylatehttps://spectrabase.com/spectrum/Ac3g1uFoN4e
- Springer Nature
- SpringerMaterialsdimethyl pentacyclo [4.2.0.02,5.03,8.04,7]octane-1,4-dicarboxylatehttps://materials.springer.com/substanceprofile/docs/smsid_eyqkfeoojzhtjcwj
- Thieme ChemistryLICENSEThe 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/
- WikidataDimethyl 1,4-cubanedicarboxylatehttps://www.wikidata.org/wiki/Q72469637
- PubChem
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403585655https://pubchem.ncbi.nlm.nih.gov/substance/403585655
CONTENTS