5-butyl-3-methyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 187954
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c12c(c(cc(=O)o1)CCCC)cc1c(c2)occ1C
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C16H16O3/c1-3-4-5-11-6-16(17)19-15-8-14-12(7-13(11)15)10(2)9-18-14/h6-9H,3-5H2,1-2H3
• InChIKey: ALBXKWVKHLBNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-3-methyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 5-butyl-3-methylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164243864
• PubChem CID: 1773906

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.089005
• LogD (pH = 7.4): 4.089005
• Log P: 4.089005
• Molar Refractivity: 73.5159 cm^3
• Polarizability: 29.209888 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds