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2-[(5Z)-tetradec-5-en-1-yl]cyclobutan-1-one

PubChem CID
10825540
Structure
2-[(5Z)-tetradec-5-en-1-yl]cyclobutan-1-one_small.png
2-[(5Z)-tetradec-5-en-1-yl]cyclobutan-1-one_3D_Structure.png
Molecular Formula
Synonyms
  • 173074-85-6
  • 2-[(5Z)-tetradec-5-en-1-yl]cyclobutan-1-one
  • 2-[(Z)-tetradec-5-enyl]cyclobutan-1-one
  • 2-(5-TETRADECENYL)CYCLOBUTANONE
  • (Z)-2-(Tetradec-5-en-1-yl)cyclobutan-1-one
Molecular Weight
264.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-10-26
  • Modify:
    2024-12-14
Description
(+-)-(Z)-2-(5-Tetradecenyl)cyclobutanone is a cyclic ketone.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-[(5Z)-tetradec-5-en-1-yl]cyclobutan-1-one.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(Z)-tetradec-5-enyl]cyclobutan-1-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(17)19/h9-10,17H,2-8,11-16H2,1H3/b10-9-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

ITFDRFJPWYWSMZ-KTKRTIGZSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCC/C=C\CCCCC1CCC1=O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C18H32O
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 ChEBI ID

2.3.3 DSSTox Substance ID

2.3.4 HMDB ID

2.3.5 Metabolomics Workbench ID

2.3.6 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
264.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
264.245315640 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
264.245315640 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
17.1Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
254
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
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 2019.01.04)

3.2 Experimental Properties

3.2.1 Physical Description

Solid

3.2.2 Melting Point

25 - 26 °C

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

Source of Spectrum
KC-0-145-3
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Pharmacology and Biochemistry

7.1 Human Metabolite Information

7.1.1 Cellular Locations

Membrane

8 Literature

8.1 Consolidated References

8.2 Springer Nature References

9 Classification

9.1 ChEBI Ontology

9.2 EPA DSSTox Classification

9.3 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
  2. EPA DSSTox
    2-[(5Z)-5-tetradecenyl]cyclobutanone
    https://comptox.epa.gov/dashboard/DTXSID801291668
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
    (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone
    http://www.hmdb.ca/metabolites/HMDB0037543
  4. ChEBI
    (+-)-(Z)-2-(5-Tetradecenyl)cyclobutanone
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:172506
  5. Japan Chemical Substance Dictionary (Nikkaji)
  6. Metabolomics Workbench
  7. SpectraBase
    CIS-2-TETRADEC-5'-ENYL-CYCLOBUTANONE
    https://spectrabase.com/spectrum/HwVrk6cMTD9
    2-[(E)-tetradec-5-enyl]-1-cyclobutanone
    https://spectrabase.com/spectrum/566eAmpOujx
  8. Springer Nature
  9. PubChem
  10. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS