4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 186608
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC=C(C)C)C
• Canonical SMILES: CC(=CCOc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C15H16O3/c1-10(2)6-7-17-12-4-5-13-11(3)8-15(16)18-14(13)9-12/h4-6,8-9H,7H2,1-3H3
• InChIKey: BPVMLVDKAOJOIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164242518
• PubChem CID: 853022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.286329
• LogD (pH = 7.4): 3.286329
• Log P: 3.286329
• Molar Refractivity: 71.412 cm^3
• Polarizability: 27.178938 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds