[(3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl)oxy]phosphonic acid

• ChemBase ID: 127183
• Molecular Formular: C25H45O4P
• Molecular Mass: 440.596161
• Monoisotopic Mass: 440.30554655
• SMILES: CC(CCOP(=O)(O)O)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
• Canonical SMILES: CC(CCOP(=O)(O)O)CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C
• InChI: InChI=1S/C25H45O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H2,26,27,28)
• InChIKey: GYBNOAFGEKAZTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl)oxy]phosphonic acid
• IUPAC Systematic name: [(3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl)oxy]phosphonic acid
• IUPAC Traditional name: dolichol monophosphate
• Synonyms: Dolichol monophosphate

Database IDs

• CAS Number: 12698-55-4
• PubChem SID: 162221505
• PubChem CID: 24892715; 14030464
• CHEBI ID: 16214
• Chemspider ID: 21864805
• KEGG ID: C00110
• MeSH Name: Dolichol+monophosphate
• Wikipedia Title: Dolichol_monophosphate

CALCULATED PROPERTIES

• Acid pKa: 1.8000172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.231218
• LogD (pH = 7.4): 4.5594735
• Log P: 7.607632
• Molar Refractivity: 132.7668 cm^3
• Polarizability: 50.653027 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false