2,2-dimethyl-1-(4-methylphenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 311970
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: C1(C(C1)(C)C)(C(=O)O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1(C)C)C(=O)O
• InChI: InChI=1S/C13H16O2/c1-9-4-6-10(7-5-9)13(11(14)15)8-12(13,2)3/h4-7H,8H2,1-3H3,(H,14,15)
• InChIKey: SSLIEVKLCVTOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1-(4-methylphenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2,2-dimethyl-1-(4-methylphenyl)cyclopropane-1-carboxylic acid
• Synonyms: 2,2-dimethyl-1-(4-methylphenyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 884091-24-1
• MDL Number: MFCD02632338

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4296014
• LogD (pH = 7.4): 0.6523269
• Log P: 3.3467565
• Molar Refractivity: 58.7038 cm^3
• Polarizability: 22.917765 Å^3
• Polar Surface Area: 37.3 Å^2