3-Ethyl-4-methyl-2,5-dihydrofuran-2,5-dione
PubChem CID: 77091
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| Compound Synonyms | 3552-33-8, Ethylmethylmaleic anhydride, 3-ethyl-4-methylfuran-2,5-dione, 2-Ethyl-3-methylmaleic Anhydride, 2,5-Furandione,3-ethyl-4-methyl-, 2,5-Furandione, 3-ethyl-4-methyl-, 3-ethyl-4-methyl-2,5-dihydrofuran-2,5-dione, 3-Ethyl-4-methyl-2,5-furandione, Methylathylmaleinsaureanhydrid, SCHEMBL3292856, DTXSID00189026, DB-314004, NS00127368, 102-106-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C1 |
| Np Classifier Class | Furans |
| Deep Smiles | CCC=CC)C=O)OC5=O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1CCC(O)O1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 225.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethyl-4-methylfuran-2,5-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H8O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)O1 |
| Inchi Key | ZVUUAOZFEUKPLC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-ethyl-4-methyl-2,5-furandione, ethylmethylmaleic anhydride |
| Esol Class | Very soluble |
| Functional Groups | CC1=C(C)C(=O)OC1=O |
| Compound Name | 3-Ethyl-4-methyl-2,5-dihydrofuran-2,5-dione |
| Exact Mass | 140.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 140.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H8O3/c1-3-5-4(2)6(8)10-7(5)9/h3H2,1-2H3 |
| Smiles | CCC1=C(C(=O)OC1=O)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Oldenlandia Diffusa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698580 - 2. Outgoing r'ship
FOUND_INto/from Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090106