2-hydroxy-2,4-dimethylpentanoic acid

• ChemBase ID: 291584
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: CC(C)CC(C)(O)C(=O)O
• Canonical SMILES: CC(CC(C(=O)O)(O)C)C
• InChI: InChI=1S/C7H14O3/c1-5(2)4-7(3,10)6(8)9/h5,10H,4H2,1-3H3,(H,8,9)
• InChIKey: CWMPKCMFWTVVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3639-23-4
• MDL Number: MFCD14601961
• PubChem SID: 180677115
• PubChem CID: 20196029

CALCULATED PROPERTIES

• Acid pKa: 4.303423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0062934877
• LogD (pH = 7.4): -1.7454523
• Log P: 1.2150465
• Molar Refractivity: 37.2267 cm^3
• Polarizability: 14.798881 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%