5-methylhexane-2,4-diol

• ChemBase ID: 122556
• Molecular Formular: C7H16O2
• Molecular Mass: 132.20074
• Monoisotopic Mass: 132.11502975
• SMILES: C(C(C(C)C)O)C(O)C
• Canonical SMILES: CC(CC(C(C)C)O)O
• InChI: InChI=1S/C7H16O2/c1-5(2)7(9)4-6(3)8/h5-9H,4H2,1-3H3
• InChIKey: YRDZJWZHGKDMBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylhexane-2,4-diol
• IUPAC Traditional name: 5-methylhexane-2,4-diol
• Synonyms: 5-methylhexane-2,4-diol

Database IDs

• PubChem SID: 162216909
• PubChem CID: 4914394

CALCULATED PROPERTIES

• Acid pKa: 14.8053875
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.57192594
• LogD (pH = 7.4): 0.57192594
• Log P: 0.57192594
• Molar Refractivity: 37.2522 cm^3
• Polarizability: 14.86285 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true