3,4,7-trimethyl-5-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 311899
• Molecular Formular: C16H18O4
• Molecular Mass: 274.31172
• Monoisotopic Mass: 274.12050906
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(C(=O)C)C)C)C
• Canonical SMILES: Cc1cc(OC(C(=O)C)C)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C16H18O4/c1-8-6-13(19-12(5)11(4)17)15-9(2)10(3)16(18)20-14(15)7-8/h6-7,12H,1-5H3
• InChIKey: RCMROVGQFYVIEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-5-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 3,4,7-trimethyl-5-[(3-oxobutan-2-yl)oxy]chromen-2-one
• Synonyms: 3,4,7-trimethyl-5-(1-methyl-2-oxopropoxy)-2H-chromen-2-one

Database IDs

• CAS Number: 670243-42-2
• MDL Number: MFCD03661234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.210428
• LogD (pH = 7.4): 3.210428
• Log P: 3.210428
• Molar Refractivity: 75.8217 cm^3
• Polarizability: 29.265257 Å^3
• Polar Surface Area: 52.6 Å^2