(2E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid

• ChemBase ID: 232142
• Molecular Formular: C15H20O4
• Molecular Mass: 264.3169
• Monoisotopic Mass: 264.13615912
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OCCCC)OCC)O
• Canonical SMILES: CCCCOc1ccc(cc1OCC)/C=C/C(=O)O
• InChI: InChI=1S/C15H20O4/c1-3-5-10-19-13-8-6-12(7-9-15(16)17)11-14(13)18-4-2/h6-9,11H,3-5,10H2,1-2H3,(H,16,17)/b9-7+
• InChIKey: LNNVBZDXUPCOED-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
• Synonyms: 3-(4-Butoxy-3-ethoxy-phenyl)-acrylic acid

Database IDs

• MDL Number: MFCD02256172
• PubChem SID: 164288052
• PubChem CID: 2437629

CALCULATED PROPERTIES

• Acid pKa: 3.8598528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8570377
• LogD (pH = 7.4): 0.26758096
• Log P: 3.5014508
• Molar Refractivity: 74.6085 cm^3
• Polarizability: 28.597603 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 4.013

Product Information

• Purity: 95%