2-hydroxy-2-methyl-3-phenylbutanoic acid

• ChemBase ID: 285746
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(C(=O)O)(C(c1ccccc1)C)(O)C
• Canonical SMILES: CC(C(C(=O)O)(O)C)c1ccccc1
• InChI: InChI=1S/C11H14O3/c1-8(11(2,14)10(12)13)9-6-4-3-5-7-9/h3-8,14H,1-2H3,(H,12,13)
• InChIKey: VHLFCAAQEUXARG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-methyl-3-phenylbutanoic acid
• IUPAC Traditional name: 2-hydroxy-2-methyl-3-phenylbutanoic acid
• Synonyms: 2-hydroxy-2-methyl-3-phenylbutanoic acid

Database IDs

• MDL Number: MFCD21602623
• PubChem SID: 180671277
• PubChem CID: 66589433

CALCULATED PROPERTIES

• Acid pKa: 4.1289587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5961
• LogD (pH = 7.4): -1.0982767
• Log P: 1.9822356
• Molar Refractivity: 52.6437 cm^3
• Polarizability: 20.6694 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.392

Product Information

• Purity: 95%