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

• ChemBase ID: 186710
• Molecular Formular: C17H20O4
• Molecular Mass: 288.3383
• Monoisotopic Mass: 288.13615912
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)C)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)C)C
• InChI: InChI=1S/C17H20O4/c1-5-6-13-9-16(19)21-15-8-10(2)7-14(17(13)15)20-12(4)11(3)18/h7-9,12H,5-6H2,1-4H3
• InChIKey: GBKJMLHHGHBNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 314742-59-1
• MDL Number: MFCD02057401
• PubChem SID: 164242620
• PubChem CID: 4585421

CALCULATED PROPERTIES

• Acid pKa: 18.155993
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7040148
• LogD (pH = 7.4): 3.7040148
• Log P: 3.7040148
• Molar Refractivity: 80.6666 cm^3
• Polarizability: 31.104252 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds