3,4,8-trimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 187507
• Molecular Formular: C16H18O3
• Molecular Mass: 258.31232
• Monoisotopic Mass: 258.12559444
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C16H18O3/c1-9(2)8-18-14-7-6-13-10(3)11(4)16(17)19-15(13)12(14)5/h6-7H,1,8H2,2-5H3
• InChIKey: AUMAUECBBZCWKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,8-trimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 3,4,8-trimethyl-7-[(2-methylprop-2-en-1-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164243417
• PubChem CID: 854910

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.808666
• LogD (pH = 7.4): 3.808666
• Log P: 3.808666
• Molar Refractivity: 75.1368 cm^3
• Polarizability: 28.945923 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