3,4,7-trimethyl-5-(2-oxopropoxy)-2H-chromen-2-one

• ChemBase ID: 194160
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)C)C)C
• Canonical SMILES: CC(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C15H16O4/c1-8-5-12(18-7-9(2)16)14-10(3)11(4)15(17)19-13(14)6-8/h5-6H,7H2,1-4H3
• InChIKey: BNOAXRSZMIMRTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-5-(2-oxopropoxy)-2H-chromen-2-one
• IUPAC Traditional name: 3,4,7-trimethyl-5-(2-oxopropoxy)chromen-2-one

Database IDs

• PubChem SID: 164250070
• PubChem CID: 713593

CALCULATED PROPERTIES

• Acid pKa: 18.275434
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6416636
• LogD (pH = 7.4): 2.6416636
• Log P: 2.6416636
• Molar Refractivity: 71.3278 cm^3
• Polarizability: 27.427462 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