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

• ChemBase ID: 182874
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=C)C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C14H14O3/c1-9(2)8-16-11-4-5-12-10(3)6-14(15)17-13(12)7-11/h4-7H,1,8H2,2-3H3
• InChIKey: SXUHNEMTGMWMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238784
• PubChem CID: 701473

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.899694
• LogD (pH = 7.4): 2.899694
• Log P: 2.899694
• Molar Refractivity: 65.7385 cm^3
• Polarizability: 25.336496 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