1-(3-methoxy-4-methylphenyl)cyclobutane-1-carboxylic acid

• ChemBase ID: 266907
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C1(c2cc(c(cc2)C)OC)(C(=O)O)CCC1
• Canonical SMILES: COc1cc(ccc1C)C1(CCC1)C(=O)O
• InChI: InChI=1S/C13H16O3/c1-9-4-5-10(8-11(9)16-2)13(12(14)15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
• InChIKey: SHJPZELYOPLLSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxy-4-methylphenyl)cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-methoxy-4-methylphenyl)cyclobutane-1-carboxylic acid
• Synonyms: 1-(3-methoxy-4-methylphenyl)cyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD08443534
• PubChem SID: 164322817
• PubChem CID: 16770234

CALCULATED PROPERTIES

• Acid pKa: 4.262622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.786979
• LogD (pH = 7.4): 0.056700688
• Log P: 3.0465875
• Molar Refractivity: 60.7443 cm^3
• Polarizability: 23.600414 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.735

Product Information

• Purity: 95%