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

• ChemBase ID: 255905
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: C1(CC1)(C(=O)O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: OC(=O)C1(CC1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H18O2/c1-13(2,3)10-4-6-11(7-5-10)14(8-9-14)12(15)16/h4-7H,8-9H2,1-3H3,(H,15,16)
• InChIKey: AYUZKGVLRKUOAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08442104
• PubChem SID: 164311815
• PubChem CID: 16768964

CALCULATED PROPERTIES

• Acid pKa: 4.664854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8978078
• LogD (pH = 7.4): 1.120054
• Log P: 3.791325
• Molar Refractivity: 63.3048 cm^3
• Polarizability: 24.758049 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 3.584

Product Information

• Purity: 95%