3-butanoyl-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 122440
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)O)C(=O)CCC
• Canonical SMILES: CCCC(=O)c1cc2ccc(cc2oc1=O)O
• InChI: InChI=1S/C13H12O4/c1-2-3-11(15)10-6-8-4-5-9(14)7-12(8)17-13(10)16/h4-7,14H,2-3H2,1H3
• InChIKey: PLTCLOZYLFQMLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanoyl-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 3-butanoyl-7-hydroxychromen-2-one
• Synonyms: 3-butyryl-7-hydroxy-2H-chromen-2-one

Database IDs

• PubChem SID: 162216793
• PubChem CID: 9877987

CALCULATED PROPERTIES

• Acid pKa: 7.318416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5352616
• LogD (pH = 7.4): 2.2013583
• Log P: 2.5417674
• Molar Refractivity: 62.3828 cm^3
• Polarizability: 23.758432 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true