2-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 122203
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: C1(C(C1)c1ccc(C(C)(C)C)cc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H18O2/c1-14(2,3)10-6-4-9(5-7-10)11-8-12(11)13(15)16/h4-7,11-12H,8H2,1-3H3,(H,15,16)
• InChIKey: ANPQFLQUUUWDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(4-tert-butylphenyl)cyclopropane-1-carboxylic acid; 2-(4-(tert-butyl)phenyl)cyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD02056423
• PubChem SID: 162216556
• PubChem CID: 4744711

CALCULATED PROPERTIES

• Acid pKa: 4.7944946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7393765
• LogD (pH = 7.4): 0.9646309
• Log P: 3.5223298
• Molar Refractivity: 63.3524 cm^3
• Polarizability: 24.75985 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.774

Product Information

• Purity: 95%