3-ethyl-4-methyl-2,5-dihydrofuran-2,5-dione

• ChemBase ID: 168626
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: C1(=C(C(=O)OC1=O)C)CC
• Canonical SMILES: CCC1=C(C)C(=O)OC1=O
• InChI: InChI=1S/C7H8O3/c1-3-5-4(2)6(8)10-7(5)9/h3H2,1-2H3
• InChIKey: ZVUUAOZFEUKPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-methyl-2,5-dihydrofuran-2,5-dione
• IUPAC Traditional name: 3-ethyl-4-methylfuran-2,5-dione
• Synonyms: 3-Ethyl-4-methyl-2,5-furandione; Ethylmethyl Maleic Anhydride; Ethylmethylmaleic Anhydride; 2-Ethyl-3-methylmaleic Anhydride

Database IDs

• CAS Number: 3552-33-8
• PubChem SID: 162262758
• PubChem CID: 77091

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.795594
• LogD (pH = 7.4): 1.795594
• Log P: 1.795594
• Molar Refractivity: 34.7168 cm^3
• Polarizability: 13.5419235 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E923520

One of the bioactive ingredients present in essential oil of the leaves of Maytenus obtusifolia (Celastraceae), showed antimicrobial activity against 13 strains of bacteria, and fungus and yeast. The oil showed significant antimicrobial activity against S

REFERENCES

• De Medeiros, V., et al.: J. Essent. Oil Res., 22, 466 (2010)