Molecule ID: 119058195

IUPAC Name: (Z)-11-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-9-enoate

Description: The molecule is a monounsaturated fatty acid anion that is the conjugate base of 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a monounsaturated fatty acid anion, a long-chain fatty acid anion and an octadecanoid anion. It is a conjugate base of an 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoic acid.

SMILES: CCCCC[C@@H]1O[C@H]1C(O)/C=C\CCCCCCCC(=O)[O-]

SELFIES: [C][C][C][C][C][C@@H1][O][C@H1][Ring1][Ring1][C][Branch1][C][O][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)/p-1/b12-10-/t15?,16-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 72.9 Ų
- LogP: 5.1