2-hydroxy-4,4-dimethylpentanoic acid

• ChemBase ID: 242133
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: C(=O)(C(CC(C)(C)C)O)O
• Canonical SMILES: OC(C(=O)O)CC(C)(C)C
• InChI: InChI=1S/C7H14O3/c1-7(2,3)4-5(8)6(9)10/h5,8H,4H2,1-3H3,(H,9,10)
• InChIKey: OPBFFNZNNJKRCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4,4-dimethylpentanoic acid
• IUPAC Traditional name: 2-hydroxy-4,4-dimethylpentanoic acid
• Synonyms: 2-hydroxy-4,4-dimethylpentanoic acid

Database IDs

• MDL Number: MFCD17254932
• PubChem SID: 164298043
• PubChem CID: 22709417

CALCULATED PROPERTIES

• Acid pKa: 4.348739
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09674205
• LogD (pH = 7.4): -1.8446515
• Log P: 1.0823277
• Molar Refractivity: 36.9885 cm^3
• Polarizability: 14.798881 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 1.122

Product Information

• Purity: 95%