3,4-dimethyl-7-(2-oxopropoxy)-2H-chromen-2-one

• ChemBase ID: 311477
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)C)cc2)C)C
• Canonical SMILES: CC(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C14H14O4/c1-8(15)7-17-11-4-5-12-9(2)10(3)14(16)18-13(12)6-11/h4-6H,7H2,1-3H3
• InChIKey: GWDJHHFMPSBOKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-7-(2-oxopropoxy)-2H-chromen-2-one
• IUPAC Traditional name: 3,4-dimethyl-7-(2-oxopropoxy)chromen-2-one
• Synonyms: 3,4-dimethyl-7-(2-oxopropoxy)-2H-chromen-2-one

Database IDs

• CAS Number: 156006-10-9
• MDL Number: MFCD01880897

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1282423
• LogD (pH = 7.4): 2.1282423
• Log P: 2.1282423
• Molar Refractivity: 66.2866 cm^3
• Polarizability: 25.663898 Å^3
• Polar Surface Area: 52.6 Å^2