5-[3-(hydroxymethyl)-2,4-dimethylphenyl]-2-methylpentane-2,3-diol

• ChemBase ID: 305667
• Molecular Formular: C15H24O3
• Molecular Mass: 252.34926
• Monoisotopic Mass: 252.17254463
• SMILES: c1(c(ccc(c1C)CCC(C(C)(C)O)O)C)CO
• Canonical SMILES: OCc1c(C)ccc(c1C)CCC(C(O)(C)C)O
• InChI: InChI=1S/C15H24O3/c1-10-5-6-12(11(2)13(10)9-16)7-8-14(17)15(3,4)18/h5-6,14,16-18H,7-9H2,1-4H3
• InChIKey: PLGHYUTUQTWICG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(hydroxymethyl)-2,4-dimethylphenyl]-2-methylpentane-2,3-diol
• IUPAC Traditional name: 5-[3-(hydroxymethyl)-2,4-dimethylphenyl]-2-methylpentane-2,3-diol
• Synonyms: BBP02239

CALCULATED PROPERTIES

• Acid pKa: 13.817263
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2654357
• LogD (pH = 7.4): 2.2654355
• Log P: 2.2654357
• Molar Refractivity: 74.1477 cm^3
• Polarizability: 28.520607 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil