Molecule ID: 91746127

IUPAC Name: 6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hexanoic acid

Description: The molecule is a carbocyclic fatty acid that is cyclopent-2-en-1-one which has been substituted at positions 4 and 5 by 5-carboxypentyl and (2ZZ)-pent-2-en-1-yl groups, respectively (the S,S stereoisomer). It is an intermediate in the synthesis of jasmonic acid from hexadecatrienoic acid. It is a carbocyclic fatty acid, an oxo fatty acid, an enone and a polyunsaturated fatty acid. It is a conjugate acid of a 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoate.

SMILES: CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCC(=O)O

SELFIES: [C][C][/C][=C][\C][C@@H1][C][=Branch1][C][=O][C][=C][C@@H1][Ring1][=Branch1][C][C][C][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C16H24O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,11-14H,2,4,6-10H2,1H3,(H,18,19)/b5-3-/t13-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 54.4 Ų
- LogP: 3.6