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

• ChemBase ID: 268550
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: C1(C(=O)O)(c2cc(ccc2)C)CCCC1
• Canonical SMILES: Cc1cccc(c1)C1(CCCC1)C(=O)O
• InChI: InChI=1S/C13H16O2/c1-10-5-4-6-11(9-10)13(12(14)15)7-2-3-8-13/h4-6,9H,2-3,7-8H2,1H3,(H,14,15)
• InChIKey: VHDMREIZSHJHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00019293
• PubChem SID: 164324460
• PubChem CID: 273112

CALCULATED PROPERTIES

• Acid pKa: 4.647197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7399013
• LogD (pH = 7.4): 0.96241707
• Log P: 3.6488276
• Molar Refractivity: 58.8821 cm^3
• Polarizability: 22.91788 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 3.375

Product Information

• Purity: 95%