3-acetyl-2-methyl-1-benzofuran-5-yl acetate

• ChemBase ID: 192563
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c1(c(oc2c1cc(OC(=O)C)cc2)C)C(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)c(C(=O)C)c(o2)C
• InChI: InChI=1S/C13H12O4/c1-7(14)13-8(2)16-12-5-4-10(6-11(12)13)17-9(3)15/h4-6H,1-3H3
• InChIKey: WQEWETIFDKPSPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-2-methyl-1-benzofuran-5-yl acetate
• IUPAC Traditional name: 3-acetyl-2-methyl-1-benzofuran-5-yl acetate

Database IDs

• PubChem SID: 164248473
• PubChem CID: 699675

CALCULATED PROPERTIES

• Acid pKa: 15.240299
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.496839
• LogD (pH = 7.4): 1.496839
• Log P: 1.496839
• Molar Refractivity: 61.584 cm^3
• Polarizability: 24.637478 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds