Ethyl Fumarate
PubChem CID: 5358902
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Monoethyl fumarate, 2459-05-4, Fumaric acid monoethyl ester, Ethyl fumarate, (E)-4-ethoxy-4-oxobut-2-enoic acid, mono-Ethyl fumarate, Ethyl hydrogen fumarate, 4-ethoxy-4-oxobut-2-enoic acid, Fumaric acid, monoethyl ester, (2E)-4-ethoxy-4-oxobut-2-enoic acid, Y3W849NG2N, 2-Butenedioic acid (E)-, monoethyl ester, 2-Butenedioic acid (2E)-, 1-ethyl ester, Fumaric acid, ethyl ester, UNII-Y3W849NG2N, Monoethyl trans-2-butenedioate, CHEMBL1771637, ETHYL FUMARATE [WHO-DD], 3249-53-4, EINECS 219-544-7, NSC 524101, NSC-524101, (E)-4-ethoxy-4-oxo-2-butenoic acid, MFCD00002699, DTXSID1044485, propenoic acid, 3-ethoxycarbonyl-, (2Z)-4-ethoxy-4-oxobut-2-enoic acid, Ethylhydrogenfumarat, ethylhydrogenfumarate, (~{Z})-4-ethoxy-4-oxidanylidene-but-2-enoic acid, mono-Ethyl fumarate, 95%, SCHEMBL60569, fumaric acid mono-ethyl ester, SCHEMBL141140, DTXCID9024485, DTXSID701021503, Tox21_301978, BDBM50342427, NSC244252, STK367237, AKOS000118854, HY-W019696, NSC-244252, NCGC00255854-01, AS-12529, LS-13140, CAS-3249-53-4, (2E)-4-Ethoxy-4-oxo-2-butenoic acid #, CS-0030808, F0359, NS00082187, EN300-19541, EN300-364770, 2-Butenedioic acid (E)-, monoethyl ester (9CI), Q27294232, Z2315575179, mono-Ethyl fumarate, certified reference material, TraceCERT(R), 219-544-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCOC=O)/C=C/C=O)O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 159.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q8TDS4 |
| Iupac Name | (E)-4-ethoxy-4-oxobut-2-enoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT525 |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLYMOEINVGRTEX-ONEGZZNKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.287 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.51 |
| Synonyms | monoethyl fumarate |
| Esol Class | Very soluble |
| Functional Groups | COC(=O)/C=C/C(=O)O |
| Compound Name | Ethyl Fumarate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 144.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 144.12 |
| 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 |
| Esol | -0.6270811999999999 |
| Inchi | InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+ |
| Smiles | CCOC(=O)/C=C/C(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Elongata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phonus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Prunus Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933