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

• ChemBase ID: 234157
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OCCCC)OC)O
• Canonical SMILES: CCCCOc1ccc(cc1OC)/C=C/C(=O)O
• InChI: InChI=1S/C14H18O4/c1-3-4-9-18-12-7-5-11(6-8-14(15)16)10-13(12)17-2/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)/b8-6+
• InChIKey: PLGNEGWMEJBADZ-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02256113
• PubChem SID: 164290067
• PubChem CID: 5933564

CALCULATED PROPERTIES

• Acid pKa: 3.7582958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4021599
• LogD (pH = 7.4): -0.13639656
• Log P: 3.1446428
• Molar Refractivity: 69.8599 cm^3
• Polarizability: 26.75925 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.484

Product Information

• Purity: 95%