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

• ChemBase ID: 180740
• Molecular Formular: C17H20O3
• Molecular Mass: 272.3389
• Monoisotopic Mass: 272.1412445
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC=C)CC(C)C
• Canonical SMILES: C=CCOc1ccc2c(c1)oc(=O)c(c2C)CC(C)C
• InChI: InChI=1S/C17H20O3/c1-5-8-19-13-6-7-14-12(4)15(9-11(2)3)17(18)20-16(14)10-13/h5-7,10-11H,1,8-9H2,2-4H3
• InChIKey: ATHNMYWBXQUKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236650
• PubChem CID: 1587128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2280397
• LogD (pH = 7.4): 4.2280397
• Log P: 4.2280397
• Molar Refractivity: 79.5642 cm^3
• Polarizability: 30.864996 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds