6-acetyl-4-butyl-5-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase ID: 220604
• Molecular Formular: C16H18O4
• Molecular Mass: 274.31172
• Monoisotopic Mass: 274.12050906
• SMILES: c12c(c(c(cc2oc(=O)cc1CCCC)C)C(=O)C)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(O)c(c(c2)C)C(=O)C
• InChI: InChI=1S/C16H18O4/c1-4-5-6-11-8-13(18)20-12-7-9(2)14(10(3)17)16(19)15(11)12/h7-8,19H,4-6H2,1-3H3
• InChIKey: IDHDVVBKRHKUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-4-butyl-5-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-acetyl-4-butyl-5-hydroxy-7-methylchromen-2-one

Database IDs

• PubChem SID: 164276514
• PubChem CID: 42506603

CALCULATED PROPERTIES

• Acid pKa: 8.312512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8333008
• LogD (pH = 7.4): 3.7842724
• Log P: 3.8339639
• Molar Refractivity: 77.0585 cm^3
• Polarizability: 29.17651 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds