Molecule ID: 5282268

IUPAC Name: 8-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid

Description: The molecule is the (9R,13R)-diastereomer of 12-oxophytodienoic acid. It is an oxo carboxylic acid, a carbocyclic fatty acid and an unsaturated fatty acid. It is a conjugate acid of a (9R,13R)-12-oxophytodienoate.

SMILES: CC/C=C\C[C@H]1C(=O)C=C[C@H]1CCCCCCCC(=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][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 54.4 Ų
- LogP: 4.7