2-hydroxy-2-methylpentanoic acid

• ChemBase ID: 240844
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(=O)(C(O)(CCC)C)O
• Canonical SMILES: CC(C(=O)O)(CCC)O
• InChI: InChI=1S/C6H12O3/c1-3-4-6(2,9)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
• InChIKey: BIEZUWIUHAKFHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-methylpentanoic acid
• IUPAC Traditional name: 2-hydroxy-2-methylpentanoic acid
• Synonyms: 2-hydroxy-2-methylpentanoic acid

Database IDs

• MDL Number: MFCD14602049
• PubChem SID: 164296754
• PubChem CID: 426396

CALCULATED PROPERTIES

• Acid pKa: 4.2124906
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.37884384
• LogD (pH = 7.4): -2.0968914
• Log P: 0.92802745
• Molar Refractivity: 32.6781 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): 0.633

Product Information

• Purity: 95%