4-butyl-6,7-dihydroxy-2H-chromen-2-one

• ChemBase ID: 119765
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)O)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(O)c(c2)O
• InChI: InChI=1S/C13H14O4/c1-2-3-4-8-5-13(16)17-12-7-11(15)10(14)6-9(8)12/h5-7,14-15H,2-4H2,1H3
• InChIKey: WJBWKTBZEDZSTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-6,7-dihydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-6,7-dihydroxychromen-2-one
• Synonyms: 4-butyl-6,7-dihydroxy-2H-chromen-2-one

Database IDs

• PubChem SID: 162107902
• PubChem CID: 16394695

CALCULATED PROPERTIES

• Acid pKa: 7.869941
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8074937
• LogD (pH = 7.4): 2.6836193
• Log P: 2.8093295
• Molar Refractivity: 63.5954 cm^3
• Polarizability: 24.287624 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds