2,3-dihydroxy-3-methylpentanoic acid

• ChemBase ID: 125208
• Molecular Formular: C6H12O4
• Molecular Mass: 148.15708
• Monoisotopic Mass: 148.07355886
• SMILES: O=C(O)C(O)C(O)(C)CC
• Canonical SMILES: CCC(C(C(=O)O)O)(O)C
• InChI: InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)
• InChIKey: PDGXJDXVGMHUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxy-3-methylpentanoic acid
• IUPAC Traditional name: 2,3-dihydroxy-3-methylvalerate
• Synonyms: 2,3-Dihydroxy-3-methylpentanoic acid

Database IDs

• CAS Number: 562-43-6
• PubChem SID: 162219558
• PubChem CID: 8
• Chemspider ID: 7
• KEGG ID: C04104
• MeSH Name: 2,3-dihydroxy-3-methylpentanoic+acid
• Wikipedia Title: 2,3-Dihydroxy-3-methylpentanoic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.9305625
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8753165
• LogD (pH = 7.4): -3.4965997
• Log P: -0.2990654
• Molar Refractivity: 33.9645 cm^3
• Polarizability: 13.665351 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true