1-(3,5-dimethylphenyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 260298
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: c1(C2(C(=O)O)CCC2)cc(cc(c1)C)C
• Canonical SMILES: OC(=O)C1(CCC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C13H16O2/c1-9-6-10(2)8-11(7-9)13(12(14)15)4-3-5-13/h6-8H,3-5H2,1-2H3,(H,14,15)
• InChIKey: AWAARCULHRDHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(3,5-dimethylphenyl)cyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD08442131
• PubChem SID: 164316208
• PubChem CID: 16768992

CALCULATED PROPERTIES

• Acid pKa: 4.682644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8396077
• LogD (pH = 7.4): 1.0617472
• Log P: 3.7176802
• Molar Refractivity: 59.3223 cm^3
• Polarizability: 22.840237 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 3.315

Product Information

• Purity: 95%