4-(cyclohexylmethoxy)benzoic acid

• ChemBase ID: 262939
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: C(=O)(c1ccc(OCC2CCCCC2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OCC1CCCCC1
• InChI: InChI=1S/C14H18O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,15,16)
• InChIKey: VVAQLOMOWIACOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohexylmethoxy)benzoic acid
• IUPAC Traditional name: 4-(cyclohexylmethoxy)benzoic acid
• Synonyms: 4-(cyclohexylmethoxy)benzoic acid

Database IDs

• MDL Number: MFCD11115504
• PubChem SID: 164318849
• PubChem CID: 25019689

CALCULATED PROPERTIES

• Acid pKa: 4.3621044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4207876
• LogD (pH = 7.4): 0.6705183
• Log P: 3.5874407
• Molar Refractivity: 65.5224 cm^3
• Polarizability: 25.489388 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.674

Product Information

• Purity: 95%