(E)-4-methoxy-4-oxobut-2-enoate
PubChem CID: 21721168
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | monomethylfumarate, (E)-4-methoxy-4-oxobut-2-enoate, mono methyl fumarate, NKHAVTQWNUWKEO-NSCUHMNNSA-M, AKOS024269059 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | [O-]C=O)/C=C/C=O)OC |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 142.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-methoxy-4-oxobut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H5O4- |
| Inchi Key | NKHAVTQWNUWKEO-NSCUHMNNSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | fumaric-acid-monomethylester |
| Esol Class | Very soluble |
| Functional Groups | COC(=O)/C=C/C(=O)[O-] |
| Compound Name | (E)-4-methoxy-4-oxobut-2-enoate |
| Exact Mass | 129.019 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 129.019 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 129.09 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/p-1/b3-2+ |
| Smiles | COC(=O)/C=C/C(=O)[O-] |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Duchesnea Indica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279