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

• ChemBase ID: 254568
• Molecular Formular: C17H24O2
• Molecular Mass: 260.37126
• Monoisotopic Mass: 260.17763001
• SMILES: C1(C(=O)O)(c2ccc(C(C)(C)C)cc2)CCCCC1
• Canonical SMILES: OC(=O)C1(CCCCC1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H24O2/c1-16(2,3)13-7-9-14(10-8-13)17(15(18)19)11-5-4-6-12-17/h7-10H,4-6,11-12H2,1-3H3,(H,18,19)
• InChIKey: BQJPDAIDCDSEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444939
• PubChem SID: 164310478
• PubChem CID: 16228371

CALCULATED PROPERTIES

• Acid pKa: 4.7862554
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.335196
• LogD (pH = 7.4): 2.5599976
• Log P: 5.125031
• Molar Refractivity: 77.1078 cm^3
• Polarizability: 30.289127 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 5.261

Product Information

• Purity: 95%