Molecule ID: 91666446

IUPAC Name: 12-phosphonatooxyoctadecanoate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 12-(phosphonooxy)octadecanoic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 12-(phosphonooxy)octadecanoic acid.

SMILES: CCCCCCC(CCCCCCCCCCC(=O)[O-])OP(=O)([O-])[O-]

SELFIES: [C][C][C][C][C][C][C][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]

InChI: InChI=1S/C18H37O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H2,21,22,23)/p-3

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 5.7