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

• ChemBase ID: 259257
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: C1(C(=O)O)(c2cc(ccc2)C)CCCCC1
• Canonical SMILES: Cc1cccc(c1)C1(CCCCC1)C(=O)O
• InChI: InChI=1S/C14H18O2/c1-11-6-5-7-12(10-11)14(13(15)16)8-3-2-4-9-14/h5-7,10H,2-4,8-9H2,1H3,(H,15,16)
• InChIKey: QGEJIFXNNZFMKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445205
• PubChem SID: 164315167
• PubChem CID: 16228617

CALCULATED PROPERTIES

• Acid pKa: 4.696925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2276635
• LogD (pH = 7.4): 1.4498365
• Log P: 4.093396
• Molar Refractivity: 63.4831 cm^3
• Polarizability: 24.760607 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 3.934

Product Information

• Purity: 95%