2-(4-tert-butylphenyl)-2-oxoacetic acid

• ChemBase ID: 264049
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(=O)(C(=O)O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C12H14O3/c1-12(2,3)9-6-4-8(5-7-9)10(13)11(14)15/h4-7H,1-3H3,(H,14,15)
• InChIKey: YOQYYFSVDYBQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)-2-oxoacetic acid
• IUPAC Traditional name: (4-tert-butylphenyl)(oxo)acetic acid
• Synonyms: 2-(4-tert-butylphenyl)-2-oxoacetic acid

Database IDs

• MDL Number: MFCD11103006
• PubChem SID: 164319959
• PubChem CID: 14337143

CALCULATED PROPERTIES

• Acid pKa: 3.2011876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75928354
• LogD (pH = 7.4): -0.40970555
• Log P: 3.0355437
• Molar Refractivity: 56.9216 cm^3
• Polarizability: 21.859142 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 2.521

Product Information

• Purity: 95%