7-ethoxy-3,4,8-trimethyl-2H-chromen-2-one

• ChemBase ID: 189822
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC)C)C
• Canonical SMILES: CCOc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C14H16O3/c1-5-16-12-7-6-11-8(2)9(3)14(15)17-13(11)10(12)4/h6-7H,5H2,1-4H3
• InChIKey: MYBNBVQIKGCZIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-3,4,8-trimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-ethoxy-3,4,8-trimethylchromen-2-one

Database IDs

• PubChem SID: 164245732
• PubChem CID: 882721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.190863
• LogD (pH = 7.4): 3.190863
• Log P: 3.190863
• Molar Refractivity: 66.4407 cm^3
• Polarizability: 25.502659 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds