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

• ChemBase ID: 186727
• Molecular Formular: C16H18O3
• Molecular Mass: 258.31232
• Monoisotopic Mass: 258.12559444
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC=C(C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C16H18O3/c1-4-12-9-16(17)19-15-10-13(5-6-14(12)15)18-8-7-11(2)3/h5-7,9-10H,4,8H2,1-3H3
• InChIKey: UWVOUDIQIGKCSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242637
• PubChem CID: 853026

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7308977
• LogD (pH = 7.4): 3.7308977
• Log P: 3.7308977
• Molar Refractivity: 76.013 cm^3
• Polarizability: 29.02175 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds