3,4-dimethyl-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 59912
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)C)C)cc2)C)C
• Canonical SMILES: CC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C15H16O4/c1-8-9(2)15(17)19-14-7-12(5-6-13(8)14)18-11(4)10(3)16/h5-7,11H,1-4H3
• InChIKey: DZNZFKVXGBBLCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 3,4-dimethyl-7-[(3-oxobutan-2-yl)oxy]chromen-2-one
• Synonyms: 3,4-Dimethyl-7-(1-methyl-2-oxopropoxy)-2H-chromen-2-one

Database IDs

• CAS Number: 314742-02-4
• MDL Number: MFCD01881472
• PubChem SID: 162064675
• PubChem CID: 3387959

CALCULATED PROPERTIES

• Acid pKa: 18.15572
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6970065
• LogD (pH = 7.4): 2.6970065
• Log P: 2.6970065
• Molar Refractivity: 70.7805 cm^3
• Polarizability: 27.50092 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds