1-[4-(propan-2-yl)phenyl]cyclopentane-1-carboxylic acid

• ChemBase ID: 272270
• Molecular Formular: C15H20O2
• Molecular Mass: 232.3181
• Monoisotopic Mass: 232.14632988
• SMILES: C1(C(=O)O)(c2ccc(cc2)C(C)C)CCCC1
• Canonical SMILES: CC(c1ccc(cc1)C1(CCCC1)C(=O)O)C
• InChI: InChI=1S/C15H20O2/c1-11(2)12-5-7-13(8-6-12)15(14(16)17)9-3-4-10-15/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,17)
• InChIKey: NGAINRAEGWSQPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yl)phenyl]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-isopropylphenyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-[4-(propan-2-yl)phenyl]cyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD08445156
• PubChem SID: 164328180
• PubChem CID: 16228574

CALCULATED PROPERTIES

• Acid pKa: 4.7201843
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5346622
• LogD (pH = 7.4): 1.757118
• Log P: 4.3804154
• Molar Refractivity: 68.0317 cm^3
• Polarizability: 26.602154 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 4.303

Product Information

• Purity: 95%