7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol

• ChemBase ID: 306373
• Molecular Formular: C20H40O2
• Molecular Mass: 312.5304
• Monoisotopic Mass: 312.30283052
• SMILES: CC(CCCC(CCCC(CCCC(=C)C(CO)O)C)C)C
• Canonical SMILES: OCC(C(=C)CCCC(CCCC(CCCC(C)C)C)C)O
• InChI: InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)20(22)15-21/h16-18,20-22H,5-15H2,1-4H3
• InChIKey: KDJDYRMHRJLXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol
• IUPAC Traditional name: 7,11,15-trimethyl-3-methylidenehexadecane-1,2-diol
• Synonyms: 3(20)-Phytene-1,2-diol

Database IDs

• CAS Number: 438536-34-6

CALCULATED PROPERTIES

• Acid pKa: 13.793204
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.02158
• LogD (pH = 7.4): 6.02158
• Log P: 6.02158
• Molar Refractivity: 96.5263 cm^3
• Polarizability: 38.593166 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil