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

• ChemBase ID: 271057
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: C(=O)(/C=C/c1cc(OC2CCCCC2)ccc1)O
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)OC1CCCCC1
• InChI: InChI=1S/C15H18O3/c16-15(17)10-9-12-5-4-8-14(11-12)18-13-6-2-1-3-7-13/h4-5,8-11,13H,1-3,6-7H2,(H,16,17)
• InChIKey: RMEREZBDPISWSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11542826
• PubChem SID: 164326967
• PubChem CID: 29018413

CALCULATED PROPERTIES

• Acid pKa: 4.235629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.49266
• LogD (pH = 7.4): 0.76878524
• Log P: 3.7776856
• Molar Refractivity: 70.5373 cm^3
• Polarizability: 27.187254 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 4.189

Product Information

• Purity: 95%