4-butyl-7-methyl-5-(2-oxopropoxy)-2H-chromen-2-one

• ChemBase ID: 194547
• Molecular Formular: C17H20O4
• Molecular Mass: 288.3383
• Monoisotopic Mass: 288.13615912
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)C)cc(c2)C
• InChI: InChI=1S/C17H20O4/c1-4-5-6-13-9-16(19)21-15-8-11(2)7-14(17(13)15)20-10-12(3)18/h7-9H,4-6,10H2,1-3H3
• InChIKey: LOPUBZALQLIXEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7-methyl-5-(2-oxopropoxy)-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-7-methyl-5-(2-oxopropoxy)chromen-2-one

Database IDs

• PubChem SID: 164250457
• PubChem CID: 1748123

CALCULATED PROPERTIES

• Acid pKa: 18.275433
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5798192
• LogD (pH = 7.4): 3.5798192
• Log P: 3.5798192
• Molar Refractivity: 80.7737 cm^3
• Polarizability: 31.104403 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds