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

• ChemBase ID: 234241
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OCC)OCC)O
• Canonical SMILES: CCOc1cc(/C=C/C(=O)O)ccc1OCC
• InChI: InChI=1S/C13H16O4/c1-3-16-11-7-5-10(6-8-13(14)15)9-12(11)17-4-2/h5-9H,3-4H2,1-2H3,(H,14,15)/b8-6+
• InChIKey: GFKHDVAIQPNASW-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 137013-00-4
• MDL Number: MFCD02256162
• PubChem SID: 164290151
• PubChem CID: 2064016

CALCULATED PROPERTIES

• Acid pKa: 3.8599842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89007336
• LogD (pH = 7.4): -0.69944525
• Log P: 2.5343597
• Molar Refractivity: 65.4835 cm^3
• Polarizability: 24.921688 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.955

Product Information

• Purity: 95%