Molecule ID: 118042400

IUPAC Name: (8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoic acid

Description: The molecule is a hydroperoxyicosatrienoic acid that is (8Z,11Z,13E)-icosatrienoic acid in which the pro-S hydrogen at position 15 has been replaced by a hydroperoxy group. It is a conjugate acid of an (8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoate.

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

SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][Ring1][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]

InChI: InChI=1S/C20H34O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,9,11,14,17,19,23H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,11-9-,17-14+/t19-/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 5.8