(2E)-3-(2,4-diethoxyphenyl)prop-2-enoic acid

• ChemBase ID: 311368
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(=C\C(=O)O)/c1c(cc(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(OCC)ccc1/C=C/C(=O)O
• InChI: InChI=1S/C13H16O4/c1-3-16-11-7-5-10(6-8-13(14)15)12(9-11)17-4-2/h5-9H,3-4H2,1-2H3,(H,14,15)/b8-6+
• InChIKey: OCSURSYLLPHFLE-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,4-diethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2,4-diethoxyphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-(2,4-diethoxyphenyl)acrylic acid

Database IDs

• CAS Number: 423736-06-5
• MDL Number: MFCD02212742

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88886327
• LogD (pH = 7.4): -0.7000639
• Log P: 2.5343597
• Molar Refractivity: 65.4835 cm^3
• Polarizability: 24.921646 Å^3
• Polar Surface Area: 55.76 Å^2