9-Octadecen-12-ynoic acid
PubChem CID
6122992
Structure
Molecular Formula
Synonyms
- Octadec-9-en-12-ynoic acid
- 9-Octadecen-12-ynoic acid
- 9E-Octadecen-12-ynoic acid
- 13214-35-2
- (E)-octadec-9-en-12-ynoic acid
Molecular Weight
278.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2004-09-16
- Modify:2025-01-04
Description
9E-Octadecen-12-ynoic acid is a long-chain fatty acid.
Chemical Structure Depiction
(E)-octadec-9-en-12-ynoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b10-9+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
SAOSKFBYQJLQOS-MDZDMXLPSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCC#CC/C=C/CCCCCCCC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C18H30O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
2277-31-8
13214-35-2
- (Z)-isomer of crepenynic acid
- crepenynic acid
- octadec-9-en-12-ynoic acid
- Octadec-9-en-12-ynoic acid
- 9-Octadecen-12-ynoic acid
- 9E-Octadecen-12-ynoic acid
- 13214-35-2
- (E)-octadec-9-en-12-ynoic acid
- 9(Z)-Octadec-9-en-12-ynoic acid
- 9-Octadecen-12-ynoic acid, (Z)-
- 2277-31-8
- 9-Octadecen-12-ynoic acid, (9Z)-
- cis-9-Octadecen-12-ynoic acid
- 9(Z)-OCTADECEN-12-YNOIC ACID
- (Z)-isomer of crepenynic acid
- SCHEMBL1374586
- CHEBI:196172
- LMFA01030741
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
278.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
6.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
278.224580195 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
278.224580195 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
37.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
317
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
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 2021.10.14)
Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]
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.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=SAOSKFBYQJLQOS-MDZDMXLPSA-N
- ChEBI9E-Octadecen-12-ynoic acidhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:196172
- ChemIDplus9-Octadecen-12-ynoic acid, (Z)-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0002277318ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- Japan Chemical Substance Dictionary (Nikkaji)
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- Metabolomics Workbench9E-Octadecen-12-ynoic acidhttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=1084
- SpectraBaseCREPENYNIC-ACIDhttps://spectrabase.com/spectrum/LgM731lJF4x
- Springer Nature
- Wikidata(E)-octadec-9-en-12-ynoic acidhttps://www.wikidata.org/wiki/Q113948568
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlcrepenynic acidhttps://www.ncbi.nlm.nih.gov/mesh/67047148
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389422312https://pubchem.ncbi.nlm.nih.gov/substance/389422312
CONTENTS