4-butyl-5,7-dihydroxy-2H-chromen-2-one

• ChemBase ID: 119768
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: c1(c2c(oc(=O)c1)cc(cc2O)O)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(O)cc(c2)O
• InChI: InChI=1S/C13H14O4/c1-2-3-4-8-5-12(16)17-11-7-9(14)6-10(15)13(8)11/h5-7,14-15H,2-4H2,1H3
• InChIKey: MLSSEIYJTVDKTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-5,7-dihydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-5,7-dihydroxychromen-2-one
• Synonyms: 4-butyl-5,7-dihydroxy-2H-chromen-2-one

Database IDs

• PubChem SID: 162108170
• PubChem CID: 5650047

CALCULATED PROPERTIES

• Acid pKa: 7.422224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8041983
• LogD (pH = 7.4): 2.513379
• Log P: 2.8093295
• Molar Refractivity: 63.5954 cm^3
• Polarizability: 24.288382 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