1-(4-methoxyphenyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 122921
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C1(C(=O)O)(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)O
• InChI: InChI=1S/C13H16O3/c1-16-11-6-4-10(5-7-11)13(12(14)15)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)
• InChIKey: OMMROWIAJMZSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxyphenyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(4-methoxyphenyl)cyclopentane-1-carboxylic acid; 1-(4-methoxyphenyl)cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD00001374
• PubChem SID: 162217274
• PubChem CID: 98630

CALCULATED PROPERTIES

• Acid pKa: 4.2182207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6762781
• LogD (pH = 7.4): -0.04324164
• Log P: 2.9777348
• Molar Refractivity: 60.3041 cm^3
• Polarizability: 23.675558 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.795

Product Information

• Purity: 95%