3-hydroxy-4-methylpentanoic acid

• ChemBase ID: 242016
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(C(=O)O)C(C(C)C)O
• Canonical SMILES: OC(C(C)C)CC(=O)O
• InChI: InChI=1S/C6H12O3/c1-4(2)5(7)3-6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
• InChIKey: BOAHYOWLXYZJSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-methylpentanoic acid
• IUPAC Traditional name: 3-hydroxy-4-methylpentanoic acid
• Synonyms: 3-hydroxy-4-methylpentanoic acid

Database IDs

• MDL Number: MFCD16300724
• PubChem SID: 164297926
• PubChem CID: 12643869

CALCULATED PROPERTIES

• Acid pKa: 4.6740994
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38499117
• LogD (pH = 7.4): -2.162821
• Log P: 0.50048923
• Molar Refractivity: 32.4597 cm^3
• Polarizability: 12.974418 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.29

Product Information

• Purity: 95%