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

• ChemBase ID: 272228
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: C1(c2cc(c(cc2)C)OC)(C(=O)O)CCCC1
• Canonical SMILES: COc1cc(ccc1C)C1(CCCC1)C(=O)O
• InChI: InChI=1S/C14H18O3/c1-10-5-6-11(9-12(10)17-2)14(13(15)16)7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
• InChIKey: BJEXAQNLMVNICS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444757
• PubChem SID: 164328138
• PubChem CID: 16228195

CALCULATED PROPERTIES

• Acid pKa: 4.3320265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2965274
• LogD (pH = 7.4): 0.5517101
• Log P: 3.4911563
• Molar Refractivity: 65.3453 cm^3
• Polarizability: 25.439157 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 3.294

Product Information

• Purity: 95%