(2R)-2-hydroxy-4-methylpentanoic acid

• ChemBase ID: 293874
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: CC(C)C[C@@H](O)C(=O)O
• Canonical SMILES: O[C@@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1
• InChIKey: LVRFTAZAXQPQHI-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-hydroxy-4-methylpentanoic acid
• IUPAC Traditional name: (-)-α-hydroxyisocaproate
• Synonyms: (R)-2-Hydroxy-4-methylpentanoic acid

Database IDs

• CAS Number: 20312-37-2
• PubChem SID: 180679405
• PubChem CID: 439960

CALCULATED PROPERTIES

• Acid pKa: 4.2578073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4818561
• LogD (pH = 7.4): -2.211023
• Log P: 0.7822806
• Molar Refractivity: 32.5134 cm^3
• Polarizability: 12.974418 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%