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

• ChemBase ID: 254557
• Molecular Formular: C16H22O2
• Molecular Mass: 246.34468
• Monoisotopic Mass: 246.16197994
• SMILES: C1(C(=O)O)(c2ccc(C(C)(C)C)cc2)CCCC1
• Canonical SMILES: OC(=O)C1(CCCC1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H22O2/c1-15(2,3)12-6-8-13(9-7-12)16(14(17)18)10-4-5-11-16/h6-9H,4-5,10-11H2,1-3H3,(H,17,18)
• InChIKey: NJZGYIVRHNPBFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444803
• PubChem SID: 164310467
• PubChem CID: 16228239

CALCULATED PROPERTIES

• Acid pKa: 4.750533
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8605533
• LogD (pH = 7.4): 2.0838027
• Log P: 4.6804624
• Molar Refractivity: 72.5068 cm^3
• Polarizability: 28.445034 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 4.702

Product Information

• Purity: 95%