[2-hydroxy-3-(octadec-9-enoyloxy)propoxy]phosphonic acid

• ChemBase ID: 128157
• Molecular Formular: C21H41O7P
• Molecular Mass: 436.519801
• Monoisotopic Mass: 436.25899028
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)O)O
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)O)O
• InChI: InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)
• InChIKey: WRGQSWVCFNIUNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy-3-(octadec-9-enoyloxy)propoxy]phosphonic acid
• IUPAC Traditional name: LPA
• Synonyms: LPA; Lysophosphatidic acid

Database IDs

• CAS Number: 22002-87-5
• PubChem SID: 162222471
• PubChem CID: 5497152; 5885531
• MeSH Name: lysophosphatidic+acid
• Wikipedia Title: Lysophosphatidic_acid

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.0810974
• LogD (pH = 7.4): 2.1987376
• Log P: 5.4856896
• Molar Refractivity: 115.299 cm^3
• Polarizability: 45.466354 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false
• Acid pKa: 1.5053178