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

• ChemBase ID: 241839
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: C(C(=O)O)(c1ccc(C(C)(C)C)cc1)(C)C
• Canonical SMILES: OC(=O)C(c1ccc(cc1)C(C)(C)C)(C)C
• InChI: InChI=1S/C14H20O2/c1-13(2,3)10-6-8-11(9-7-10)14(4,5)12(15)16/h6-9H,1-5H3,(H,15,16)
• InChIKey: OHAKGGAAZZPXLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(4-tert-butylphenyl)-2-methylpropanoic acid
• Synonyms: 2-(4-tert-butylphenyl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD09260840
• PubChem SID: 164297749
• PubChem CID: 8167192

CALCULATED PROPERTIES

• Acid pKa: 4.8243275
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4968343
• LogD (pH = 7.4): 1.7240286
• Log P: 4.255051
• Molar Refractivity: 65.107 cm^3
• Polarizability: 25.490093 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 3.948

Product Information

• Purity: 95%