Molecule ID: 13291615

IUPAC Name: methyl (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate

Description: The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 13(S)-HPODE with methanol. It derives from a methyl linoleate and a 13(S)-HPODE.

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

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

InChI: InChI=1S/C19H34O4/c1-3-4-12-15-18(23-21)16-13-10-8-6-5-7-9-11-14-17-19(20)22-2/h8,10,13,16,18,21H,3-7,9,11-12,14-15,17H2,1-2H3/b10-8-,16-13+/t18-/m0/s1

Molecular Properties:
- Polar Surface Area: 55.8 Ų
- LogP: 5.7