methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

• ChemBase ID: 305684
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: c1(c(c(cc(c1)/C=C/C(=O)OC)OC)O)OC
• Canonical SMILES: COC(=O)/C=C/c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+
• InChIKey: JHLPYWLKSLVYOI-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• Synonyms: Methyl sinapate

Database IDs

• CAS Number: 20733-94-2

CALCULATED PROPERTIES

• Acid pKa: 9.288824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8963357
• LogD (pH = 7.4): 1.8908726
• Log P: 1.8964058
• Molar Refractivity: 62.7363 cm^3
• Polarizability: 23.97154 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.5