3,4-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 187523
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=C)C)cc2)C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C15H16O3/c1-9(2)8-17-12-5-6-13-10(3)11(4)15(16)18-14(13)7-12/h5-7H,1,8H2,2-4H3
• InChIKey: XTCPLNYSELTQER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243433
• PubChem CID: 854909

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2952445
• LogD (pH = 7.4): 3.2952445
• Log P: 3.2952445
• Molar Refractivity: 70.0956 cm^3
• Polarizability: 27.178654 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