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

• ChemBase ID: 233030
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: C(=O)(/C=C/c1ccc(cc1)OCC=C)O
• Canonical SMILES: C=CCOc1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C12H12O3/c1-2-9-15-11-6-3-10(4-7-11)5-8-12(13)14/h2-8H,1,9H2,(H,13,14)/b8-5+
• InChIKey: BDQXWLNXUBMIEG-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02366638
• PubChem SID: 164288940
• PubChem CID: 1991424

CALCULATED PROPERTIES

• Acid pKa: 4.008907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2087326
• LogD (pH = 7.4): -0.44427404
• Log P: 2.7096648
• Molar Refractivity: 58.6858 cm^3
• Polarizability: 22.148998 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.932

Product Information

• Purity: 95%