4,8-dimethyl-7-(prop-2-en-1-yloxy)-2H-chromen-2-one

• ChemBase ID: 180832
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC=C
• Canonical SMILES: C=CCOc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C14H14O3/c1-4-7-16-12-6-5-11-9(2)8-13(15)17-14(11)10(12)3/h4-6,8H,1,7H2,2-3H3
• InChIKey: CWBNOQSQEHMTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-7-(prop-2-en-1-yloxy)-2H-chromen-2-one
• IUPAC Traditional name: 4,8-dimethyl-7-(prop-2-en-1-yloxy)chromen-2-one

Database IDs

• PubChem SID: 164236742
• PubChem CID: 96225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1697543
• LogD (pH = 7.4): 3.1697543
• Log P: 3.1697543
• Molar Refractivity: 66.4977 cm^3
• Polarizability: 25.261295 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