Molecule ID: 87990637

IUPAC Name: 12-phosphonooxyoctadecanoic acid

Description: The molecule is a carboxyalkyl phosphate that is octadecanoic acid carrying a phosphonooxy substituent at position 12. It derives from an octadecanoic acid. It is a conjugate acid of a 12-(phosphonooxy)octadecanoate(3-).

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][O][P][=Branch1][C][=O][Branch1][C][O][O]

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)

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 5.2