Diethyl fumarate
PubChem CID: 638144
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| Compound Synonyms | Diethyl fumarate, 623-91-6, Fumaric acid, diethyl ester, Anti-Psoriaticum, 2-Butenedioic acid (E)-, diethyl ester, diethyl (E)-but-2-enedioate, diethyl (2E)-but-2-enedioate, Fumaric Acid Diethyl Ester, 2-Butenedioic acid (2E)-, diethyl ester, 1,4-diethyl (2E)-but-2-enedioate, 2-Butenedioic acid, diethyl ester, (E)-, Diethylester kyseliny fumarove, NSC 20954, trans-2-Butenedioic acid diethyl ester, HSDB 5722, EINECS 210-819-7, 5WBU5A3E8A, Diethylester kyseliny fumarove [Czech], (E)-but-2-enedioic acid diethyl ester, (2E)-2-Butenedioic acid diethyl ester, BRN 0775347, CHEBI:87388, AI3-05613, 2-Butenedioic acid (2E)-, 1,4-diethyl ester, NSC-20954, DIETHYL FUMARATE [HSDB], DTXSID7027253, NSC20954, Diethylfumarate, WLN: 2OV1U1VO2, Diethyl (2E)-2-butenedioate, UNII-5WBU5A3E8A, AntiPsoriaticum, 1,4-diethyl but-2-enedioate, Fumaric acid, diethyl ester (8CI), Diethyl ester of (E)-2-Butenedioic acid, MFCD00064455, 2-Butenedioic acid (E)-, diethyl ester (9CI), Diethyl fumarate, 98%, Fumaric acid diethylester, SCHEMBL42602, SCHEMBL43033, diethyl(2E)-but-2-enedioate, DTXCID807253, CHEMBL3187857, Tox21_200764, trans2Butenedioic acid diethyl ester, BBL011468, STL146580, AKOS000121052, CS-W010772, HY-W010056, 2Butenedioic acid, diethyl ester, (E), NCGC00248825-01, NCGC00258318-01, AS-14711, CAS-623-91-6, LS-13456, 2-butenedioic acid, diethyl ester, (2E)-, Diethyl fumarate, purum, >=98.0% (GC), F0068, NS00080609, EN300-16127, EN300-313332, doi:10.14272/IEPRKVQEAMIZSS-AATRIKPKSA-N.1, Q27159582, F8886-8256, 210-819-7, 26298-06-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCOC=O)/C=C/C=O)OCC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 163.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16236 |
| Iupac Name | diethyl (E)-but-2-enedioate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IEPRKVQEAMIZSS-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -2.163 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.062 |
| Synonyms | diethyl fumarate |
| Esol Class | Very soluble |
| Functional Groups | COC(=O)/C=C/C(=O)OC |
| Compound Name | Diethyl fumarate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 172.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 172.18 |
| 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 | -1.1037159999999995 |
| Inchi | InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+ |
| Smiles | CCOC(=O)/C=C/C(=O)OCC |
| 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 Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933 - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all