1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase ID: 306631
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C1(C(C1)(C)C)(C(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)O
• InChI: InChI=1S/C13H16O3/c1-12(2)8-13(12,11(14)15)9-4-6-10(16-3)7-5-9/h4-7H,8H2,1-3H3,(H,14,15)
• InChIKey: GIRPVUVYVGNIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• Synonyms: 1-(4-methoxyphenyl)-2,2-dimethylcyclopropanecarboxylic acid

Database IDs

• CAS Number: 884091-56-9
• MDL Number: MFCD02632341

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3658922
• LogD (pH = 7.4): -0.35135907
• Log P: 2.6756637
• Molar Refractivity: 60.1258 cm^3
• Polarizability: 23.675482 Å^3
• Polar Surface Area: 46.53 Å^2