(2E)-3-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]prop-2-enoic acid

• ChemBase ID: 234112
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OCC=C)OC)O
• Canonical SMILES: C=CCOc1ccc(cc1OC)/C=C/C(=O)O
• InChI: InChI=1S/C13H14O4/c1-3-8-17-11-6-4-10(5-7-13(14)15)9-12(11)16-2/h3-7,9H,1,8H2,2H3,(H,14,15)/b7-5+
• InChIKey: XCJIINFOALCIPH-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[4-(allyloxy)-3-methoxyphenyl]acrylic acid

Database IDs

• MDL Number: MFCD02256147
• PubChem SID: 164290022
• PubChem CID: 5940873

CALCULATED PROPERTIES

• Acid pKa: 3.802523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8522346
• LogD (pH = 7.4): -0.70922863
• Log P: 2.5519936
• Molar Refractivity: 65.149 cm^3
• Polarizability: 24.677025 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.671

Product Information

• Purity: 95%