Basic information
- CAS
13214-35-2- Standard SMILES
CCCCCC#CC/C=C\CCCCCCCC(=O)O- InChIKey
SAOSKFBYQJLQOS-KTKRTIGZSA-N- Molecular formula
- C18H30O2
- Average molar mass
- 278.4 g/mol
- Monoisotopic mass
- 278.2245802
Overview
(9Z)-octadec-9-en-12-ynoic acid is an octadecenynoic acid having a cis-double bond at C-9 and a triple bond at position 12. It is a conjugate acid of a crepenynate.
Names & identifiers
- Preferred name
- Crepenynic acid
- IUPAC
- (Z)-octadec-9-en-12-ynoic acid
Names & synonyms
Crepenynic acid(Z)-octadec-9-en-12-ynoic acid9Z-Octadecen-12-ynoic acid13214-35-2RefChem:919181(9Z)-octadec-9-en-12-ynoic acid(Z)-9-Octadecen-12-ynoic acidcis-9-Octadecen-12-ynoic acidCrepenynsaeureCrepeninic acidSCHEMBL41374orb3177927
Show more names
CHEBI:16423DTXSID201305279cis-Octadec-9-en-12-in-1-saeure9c12a-18:2LMFA010307429(Z)-OCTADECEN-12-YNOIC ACIDC07289Q2823249
Database identifiers
- CAS
13214-35-2、2277-31-8- PubChem CID
- 5281024
- DTXSID
DTXSID201305279- ChEBI
CHEBI:16423- Nikkaji
- J13.791J
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 12
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 317
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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