1-(4-tert-butylphenyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 266390
• Molecular Formular: C15H20O2
• Molecular Mass: 232.3181
• Monoisotopic Mass: 232.14632988
• SMILES: C1(C(=O)O)(c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: OC(=O)C1(CCC1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H20O2/c1-14(2,3)11-5-7-12(8-6-11)15(13(16)17)9-4-10-15/h5-8H,4,9-10H2,1-3H3,(H,16,17)
• InChIKey: FNPWYYZPIAIQJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-tert-butylphenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(4-tert-butylphenyl)cyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD08443546
• PubChem SID: 164322300
• PubChem CID: 16770244

CALCULATED PROPERTIES

• Acid pKa: 4.710368
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3817265
• LogD (pH = 7.4): 1.6040283
• Log P: 4.2358937
• Molar Refractivity: 67.9058 cm^3
• Polarizability: 26.601316 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 4.143

Product Information

• Purity: 95%