4-methyl-2-oxo-2H-chromen-6-yl acetate

• ChemBase ID: 180991
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)OC(=O)C)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)c(C)cc(=O)o2
• InChI: InChI=1S/C12H10O4/c1-7-5-12(14)16-11-4-3-9(6-10(7)11)15-8(2)13/h3-6H,1-2H3
• InChIKey: IJNCWCFCIOPZPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-6-yl acetate
• IUPAC Traditional name: 4-methyl-2-oxochromen-6-yl acetate

Database IDs

• PubChem SID: 164236901
• PubChem CID: 238948

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6900152
• LogD (pH = 7.4): 1.6900152
• Log P: 1.6900152
• Molar Refractivity: 56.963 cm^3
• Polarizability: 21.988668 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds