[2-(octadec-9-en-1-yloxy)ethoxy][2-(trimethylamino)ethoxy]phosphinic acid

• ChemBase ID: 153466
• Molecular Formular: C25H53NO5P
• Molecular Mass: 478.665781
• Monoisotopic Mass: 478.36613543
• SMILES: CCCCCCCC/C=C/CCCCCCCCOCCOP(=O)(O)OCC[N](C)(C)C
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCCOCCOP(=O)(OCC[N](C)(C)C)O
• InChI: InChI=1S/C25H53NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-24-25-31-32(27,28)30-23-21-26(2,3)4/h12-13H,5-11,14-25H2,1-4H3,(H,27,28)
• InChIKey: DHBKBEKAYGMBDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(octadec-9-en-1-yloxy)ethoxy][2-(trimethylamino)ethoxy]phosphinic acid
• IUPAC Traditional name: 2-(octadec-9-en-1-yloxy)ethoxy(2-(trimethylamino)ethoxy)phosphinic acid
• Synonyms: Phosphorylcholine oleoyloxyethyl ester

Database IDs

• CAS Number: 84601-19-4
• PubChem SID: 162247605
• PubChem CID: 5892049

CALCULATED PROPERTIES

• Acid pKa: 1.8945125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.083170585
• LogD (pH = 7.4): -0.10215249
• Log P: 2.1614
• Molar Refractivity: 147.9969 cm^3
• Polarizability: 53.790375 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C25H52NO5P