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

• ChemBase ID: 194166
• Molecular Formular: C18H22O4
• Molecular Mass: 302.36488
• Monoisotopic Mass: 302.15180918
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)C)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)C)C
• InChI: InChI=1S/C18H22O4/c1-5-6-7-14-10-17(20)22-16-9-11(2)8-15(18(14)16)21-13(4)12(3)19/h8-10,13H,5-7H2,1-4H3
• InChIKey: PVOTZBANMHRDQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7-methyl-5-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-7-methyl-5-[(3-oxobutan-2-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164250076
• PubChem CID: 2926183

CALCULATED PROPERTIES

• Acid pKa: 18.155993
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1485834
• LogD (pH = 7.4): 4.1485834
• Log P: 4.1485834
• Molar Refractivity: 85.2676 cm^3
• Polarizability: 32.943947 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