4-butyl-7,8-dihydroxy-2H-chromen-2-one

• ChemBase ID: 59634
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1O)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2O)O
• InChI: InChI=1S/C13H14O4/c1-2-3-4-8-7-11(15)17-13-9(8)5-6-10(14)12(13)16/h5-7,14,16H,2-4H2,1H3
• InChIKey: GDGBIWNBPUQGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7,8-dihydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-7,8-dihydroxychromen-2-one
• Synonyms: 4-Butyl-7,8-dihydroxy-2H-chromen-2-one

Database IDs

• MDL Number: MFCD05997315
• PubChem SID: 162064397
• PubChem CID: 5650046

CALCULATED PROPERTIES

• Acid pKa: 7.999968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4579678
• LogD (pH = 7.4): 3.3627553
• Log P: 3.4593296
• Molar Refractivity: 63.5954 cm^3
• Polarizability: 24.289993 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds