(2E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoic acid

• ChemBase ID: 231853
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OCCC)OCC)O
• Canonical SMILES: CCCOc1ccc(cc1OCC)/C=C/C(=O)O
• InChI: InChI=1S/C14H18O4/c1-3-9-18-12-7-5-11(6-8-14(15)16)10-13(12)17-4-2/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)/b8-6+
• InChIKey: VCAZQPBYIAVQMQ-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoic acid
• Synonyms: 3-(3-Ethoxy-4-propoxy-phenyl)-acrylic acid

Database IDs

• CAS Number: 92864-99-8
• MDL Number: MFCD02256167
• PubChem SID: 164287763
• PubChem CID: 2367326

CALCULATED PROPERTIES

• Acid pKa: 3.8598573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4124733
• LogD (pH = 7.4): -0.17698549
• Log P: 3.0568821
• Molar Refractivity: 70.0075 cm^3
• Polarizability: 26.759098 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.484

Product Information

• Purity: 95%