3-butyl-4-methyl-7-(prop-2-en-1-yloxy)-2H-chromen-2-one

• ChemBase ID: 184666
• Molecular Formular: C17H20O3
• Molecular Mass: 272.3389
• Monoisotopic Mass: 272.1412445
• SMILES: c1(=O)c(c(c2c(o1)cc(cc2)OCC=C)C)CCCC
• Canonical SMILES: CCCCc1c(=O)oc2c(c1C)ccc(c2)OCC=C
• InChI: InChI=1S/C17H20O3/c1-4-6-7-15-12(3)14-9-8-13(19-10-5-2)11-16(14)20-17(15)18/h5,8-9,11H,2,4,6-7,10H2,1,3H3
• InChIKey: LLGRCHSBQHXNCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-4-methyl-7-(prop-2-en-1-yloxy)-2H-chromen-2-one
• IUPAC Traditional name: 3-butyl-4-methyl-7-(prop-2-en-1-yloxy)chromen-2-one

Database IDs

• PubChem SID: 164240576
• PubChem CID: 1787912

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.385589
• LogD (pH = 7.4): 4.385589
• Log P: 4.385589
• Molar Refractivity: 79.6166 cm^3
• Polarizability: 30.864998 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds