(2E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 231891
• Molecular Formular: C15H20O4
• Molecular Mass: 264.3169
• Monoisotopic Mass: 264.13615912
• SMILES: C(=O)(/C=C/c1cc(c(OCC(C)C)cc1)OCC)O
• Canonical SMILES: CCOc1cc(/C=C/C(=O)O)ccc1OCC(C)C
• InChI: InChI=1S/C15H20O4/c1-4-18-14-9-12(6-8-15(16)17)5-7-13(14)19-10-11(2)3/h5-9,11H,4,10H2,1-3H3,(H,16,17)/b8-6+
• InChIKey: IHGRHOVEGOKGAX-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
• Synonyms: 3-(3-Ethoxy-4-isobutoxy-phenyl)-acrylic acid

Database IDs

• MDL Number: MFCD03985184
• PubChem SID: 164287801
• PubChem CID: 2440020

CALCULATED PROPERTIES

• Acid pKa: 3.8597298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7773232
• LogD (pH = 7.4): 0.18792441
• Log P: 3.421855
• Molar Refractivity: 74.4791 cm^3
• Polarizability: 28.597591 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 3.883

Product Information

• Purity: 95%