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

• ChemBase ID: 184042
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C13H12O3/c1-9(2)8-15-11-5-3-10-4-6-13(14)16-12(10)7-11/h3-7H,1,8H2,2H3
• InChIKey: NYYIJXQZJGQQOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239952
• PubChem CID: 875202

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6002994
• LogD (pH = 7.4): 2.6002994
• Log P: 2.6002994
• Molar Refractivity: 61.4565 cm^3
• Polarizability: 23.495544 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