methyl 2-(2-acetyl-4,5-dimethoxyphenyl)acetate

• ChemBase ID: 101889
• Molecular Formular: C13H16O5
• Molecular Mass: 252.26314
• Monoisotopic Mass: 252.09977361
• SMILES: c1(c(cc(c(c1)OC)OC)C(=O)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1cc(OC)c(cc1C(=O)C)OC
• InChI: InChI=1S/C13H16O5/c1-8(14)10-7-12(17-3)11(16-2)5-9(10)6-13(15)18-4/h5,7H,6H2,1-4H3
• InChIKey: GJRQPRICGHKGAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-acetyl-4,5-dimethoxyphenyl)acetate
• IUPAC Traditional name: methyl 2-(2-acetyl-4,5-dimethoxyphenyl)acetate
• Synonyms: methyl 2-(2-acetyl-4,5-dimethoxyphenyl)acetate

Database IDs

• CAS Number: 17173-27-2
• MDL Number: MFCD00277899
• PubChem SID: 162089194
• PubChem CID: 2727732

CALCULATED PROPERTIES

• Acid pKa: 16.028883
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.99919313
• LogD (pH = 7.4): 0.99919313
• Log P: 0.99919313
• Molar Refractivity: 65.4639 cm^3
• Polarizability: 25.430977 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Classification: Derivatives & analogs of Natural Compounds