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

• ChemBase ID: 271018
• Molecular Formular: C17H22O4
• Molecular Mass: 290.35418
• Monoisotopic Mass: 290.15180918
• SMILES: c1(OC2CCCCC2)c(/C=C/C(=O)O)cccc1OCC
• Canonical SMILES: CCOc1cccc(c1OC1CCCCC1)/C=C/C(=O)O
• InChI: InChI=1S/C17H22O4/c1-2-20-15-10-6-7-13(11-12-16(18)19)17(15)21-14-8-4-3-5-9-14/h6-7,10-12,14H,2-5,8-9H2,1H3,(H,18,19)
• InChIKey: COUZHCLJVOYYMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13556500
• PubChem SID: 164326928
• PubChem CID: 43174606

CALCULATED PROPERTIES

• Acid pKa: 4.3368917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7867265
• LogD (pH = 7.4): 1.040993
• Log P: 3.9768221
• Molar Refractivity: 81.7491 cm^3
• Polarizability: 31.5533 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 4.457

Product Information

• Purity: 95%