3-(cyclohexyloxy)benzoic acid

• ChemBase ID: 277730
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C(=O)(c1cc(OC2CCCCC2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)OC1CCCCC1
• InChI: InChI=1S/C13H16O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7H2,(H,14,15)
• InChIKey: SEYKRNISPOBNMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohexyloxy)benzoic acid
• IUPAC Traditional name: 3-(cyclohexyloxy)benzoic acid
• Synonyms: 3-(cyclohexyloxy)benzoic acid

Database IDs

• MDL Number: MFCD11116366
• PubChem SID: 164333640
• PubChem CID: 15225607

CALCULATED PROPERTIES

• Acid pKa: 3.8376553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6065922
• LogD (pH = 7.4): 0.02774393
• Log P: 3.272428
• Molar Refractivity: 60.7916 cm^3
• Polarizability: 23.650791 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 4.055

Product Information

• Purity: 95%