methyl (2E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoate

• ChemBase ID: 309805
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: c1(c(ccc(/C=C/C(=O)OC)c1)O)C=O
• Canonical SMILES: COC(=O)/C=C/c1ccc(c(c1)C=O)O
• InChI: InChI=1S/C11H10O4/c1-15-11(14)5-3-8-2-4-10(13)9(6-8)7-12/h2-7,13H,1H3/b5-3+
• InChIKey: YZCNMNIEOSATKG-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoate
• Synonyms: methyl (2E)-3-(3-formyl-4-hydroxyphenyl)acrylate

Database IDs

• MDL Number: MFCD22575202

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5735502
• LogD (pH = 7.4): 2.521907
• Log P: 2.5742507
• Molar Refractivity: 56.3939 cm^3
• Polarizability: 20.811554 Å^3
• Polar Surface Area: 63.6 Å^2