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

• ChemBase ID: 187285
• Molecular Formular: C16H18O3
• Molecular Mass: 258.31232
• Monoisotopic Mass: 258.12559444
• SMILES: c1(=O)c(c(c2c(o1)cc(cc2)OCC=C(C)C)C)C
• Canonical SMILES: CC(=CCOc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C16H18O3/c1-10(2)7-8-18-13-5-6-14-11(3)12(4)16(17)19-15(14)9-13/h5-7,9H,8H2,1-4H3
• InChIKey: JPXNBDJQCQURSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243195
• PubChem CID: 853024

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6818795
• LogD (pH = 7.4): 3.6818795
• Log P: 3.6818795
• Molar Refractivity: 75.7691 cm^3
• Polarizability: 29.02163 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