(4S)-2-methylpentane-2,4-diol

• ChemBase ID: 3229
• Molecular Formular: C6H14O2
• Molecular Mass: 118.17416
• Monoisotopic Mass: 118.09937969
• SMILES: C[C@H](O)CC(C)(C)O
• Canonical SMILES: C[C@@H](CC(O)(C)C)O
• InChI: InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1
• InChIKey: SVTBMSDMJJWYQN-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2-methylpentane-2,4-diol
• IUPAC Traditional name: (4S)-2-methyl-2,4-pentanediol
• Synonyms: (4r)-2-Methylpentane-2,4-Diol

Database IDs

• PubChem SID: 160966672; 46507494
• PubChem CID: 5288834

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.122619
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.034992624
• LogD (pH = 7.4): -0.03499263
• Log P: -0.034992624
• Molar Refractivity: 32.8948 cm^3
• Polarizability: 13.0251875 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.34
• LOG S: 0.14
• Solubility (Water): 1.62e+02 g/l

DETAILS

DrugBank - DB03564

Drug information: experimental