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

• ChemBase ID: 34699
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: C1(C(=O)O)(c2ccc(cc2)OC)CCCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCCC1)C(=O)O
• InChI: InChI=1S/C14H18O3/c1-17-12-7-5-11(6-8-12)14(13(15)16)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3,(H,15,16)
• InChIKey: JKJAJSWMKTWWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
• Synonyms: 1-(4-Methoxyphenyl)cyclohexanecarboxylic acid; 1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid

Database IDs

• CAS Number: 7469-83-2
• MDL Number: MFCD00001462
• PubChem SID: 160998006
• PubChem CID: 81979

CALCULATED PROPERTIES

• Acid pKa: 4.290194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1885762
• LogD (pH = 7.4): 0.4521923
• Log P: 3.4223034
• Molar Refractivity: 64.9051 cm^3
• Polarizability: 25.514652 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 3.354

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%