1-(3-methoxyphenyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 272389
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C1(C(=O)O)(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1(CCCC1)C(=O)O
• InChI: InChI=1S/C13H16O3/c1-16-11-6-4-5-10(9-11)13(12(14)15)7-2-3-8-13/h4-6,9H,2-3,7-8H2,1H3,(H,14,15)
• InChIKey: BDUMKMDZDPHFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(3-methoxyphenyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(3-methoxyphenyl)cyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11037111
• PubChem SID: 164328299
• PubChem CID: 22625906

CALCULATED PROPERTIES

• Acid pKa: 4.218577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.676615
• LogD (pH = 7.4): -0.042995714
• Log P: 2.9777348
• Molar Refractivity: 60.3041 cm^3
• Polarizability: 23.675589 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): 2.795

Product Information

• Purity: 95%