8-acetyl-7-ethoxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 188467
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c12c(C(=O)C)c(ccc1c(cc(=O)o2)C)OCC
• Canonical SMILES: CCOc1ccc2c(c1C(=O)C)oc(=O)cc2C
• InChI: InChI=1S/C14H14O4/c1-4-17-11-6-5-10-8(2)7-12(16)18-14(10)13(11)9(3)15/h5-7H,4H2,1-3H3
• InChIKey: MBUODFNPQUYYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-7-ethoxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 8-acetyl-7-ethoxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164244377
• PubChem CID: 904532

CALCULATED PROPERTIES

• Acid pKa: 14.9443
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8395385
• LogD (pH = 7.4): 1.8395385
• Log P: 1.8395385
• Molar Refractivity: 67.4452 cm^3
• Polarizability: 25.647692 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds