3-ethyl-4-(2H3)methyl-2,5-dihydrofuran-2,5-dione

• ChemBase ID: 168627
• 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-(^2H₃)methyl-2,5-dihydrofuran-2,5-dione
• IUPAC Traditional name: 3-ethyl-4-(^2H₃)methylfuran-2,5-dione
• Synonyms: 3-Ethyl-4-(methyl-d3)-2,5-furandione; Ethylmethyl-d3 Maleic Anhydride; Ethyl(methyl-d3)maleic Anhydride; 2-Ethyl-3-methylmaleic Anhydride-d3

Database IDs

• PubChem SID: 162262759
• PubChem CID: 71316617

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 - E923522

Labelled 2-Ethyl-3-methylmaleic Anhydride (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 oi

REFERENCES

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