4-ethyl-8-methyl-7-(2-oxopropoxy)-2H-chromen-2-one

• ChemBase ID: 186550
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)C
• InChI: InChI=1S/C15H16O4/c1-4-11-7-14(17)19-15-10(3)13(6-5-12(11)15)18-8-9(2)16/h5-7H,4,8H2,1-3H3
• InChIKey: VSYZDEDYMIEROP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-8-methyl-7-(2-oxopropoxy)-2H-chromen-2-one
• IUPAC Traditional name: 4-ethyl-8-methyl-7-(2-oxopropoxy)chromen-2-one

Database IDs

• PubChem SID: 164242460
• PubChem CID: 883570

CALCULATED PROPERTIES

• Acid pKa: 18.274906
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.690682
• LogD (pH = 7.4): 2.690682
• Log P: 2.690682
• Molar Refractivity: 71.5717 cm^3
• Polarizability: 27.427515 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds