Molecule ID: 86289456

IUPAC Name: (8Z,10E,12S,14Z)-12-hydroperoxyicosa-8,10,14-trienoic acid

Description: The molecule is a hydroperoxy fatty acid that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroperoxy group is located at the 12(S)-position. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of a 12(S)-HPE(8,10,14)TrE(1-).

SMILES: CCCCC/C=C\C[C@@H](/C=C/C=C\CCCCCCC(=O)O)OO

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

InChI: InChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h8,10-11,13-14,17,19,23H,2-7,9,12,15-16,18H2,1H3,(H,21,22)/b11-8-,13-10-,17-14+/t19-/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 5.9