Molecule ID: 5281126

IUPAC Name: (9Z,11E,13Z)-octadeca-9,11,13-trienoic acid

Description: The molecule is a 9,11,13-octadecatrienoic acid having its double bonds in cis, trans and cis configurations, respectively. It has been isolated from pomegranate (Punica granatum). It has a role as an antineoplastic agent and a plant metabolite.

SMILES: CCCC/C=C\C=C\C=C/CCCCCCCC(=O)O

SELFIES: [C][C][C][C][/C][=C][\C][=C][\C][=C][/C][C][C][C][C][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9-

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 6.4