3,4,8-trimethyl-7-(2-oxopropoxy)-2H-chromen-2-one

• ChemBase ID: 186303
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)C)C)C
• Canonical SMILES: CC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C15H16O4/c1-8(16)7-18-13-6-5-12-9(2)10(3)15(17)19-14(12)11(13)4/h5-6H,7H2,1-4H3
• InChIKey: VCYLCTDXRMSZBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,8-trimethyl-7-(2-oxopropoxy)-2H-chromen-2-one
• IUPAC Traditional name: 3,4,8-trimethyl-7-(2-oxopropoxy)chromen-2-one
• Synonyms: 3,4,8-trimethyl-7-(2-oxopropoxy)-2H-chromen-2-one

Database IDs

• CAS Number: 21861-39-2
• MDL Number: MFCD00836233
• PubChem SID: 164242213
• PubChem CID: 932903

CALCULATED PROPERTIES

• Acid pKa: 18.274908
• 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: 27.427395 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