3-[2-(cyclohexylmethoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 271075
• Molecular Formular: C16H20O3
• Molecular Mass: 260.3282
• Monoisotopic Mass: 260.1412445
• SMILES: C(=C\C(=O)O)/c1c(OCC2CCCCC2)cccc1
• Canonical SMILES: OC(=O)/C=C/c1ccccc1OCC1CCCCC1
• InChI: InChI=1S/C16H20O3/c17-16(18)11-10-14-8-4-5-9-15(14)19-12-13-6-2-1-3-7-13/h4-5,8-11,13H,1-3,6-7,12H2,(H,17,18)
• InChIKey: HUYCROUFQFGRMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(cyclohexylmethoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[2-(cyclohexylmethoxy)phenyl]prop-2-enoic acid
• Synonyms: 3-[2-(cyclohexylmethoxy)phenyl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD12484915
• PubChem SID: 164326985
• PubChem CID: 29017917

CALCULATED PROPERTIES

• Acid pKa: 4.3357177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.901509
• LogD (pH = 7.4): 1.1559952
• Log P: 4.092698
• Molar Refractivity: 75.2681 cm^3
• Polarizability: 29.030603 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 4.808

Product Information

• Purity: 95%