Butanedioic acid, diethyl ester
PubChem CID: 31249
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | DIETHYL SUCCINATE, 123-25-1, Diethyl butanedioate, Ethyl succinate, Butanedioic acid, diethyl ester, Succinic acid diethyl ester, 1,4-diethyl butanedioate, Succinic acid, diethyl ester, DIETHYLSUCCINATE, Butanedioic acid, 1,4-diethyl ester, Diethyl ethanedicarboxylate, FEMA No. 2377, MFCD00009208, Diethylester kyseliny jantarove, NSC 8875, EINECS 204-612-0, ELP55C13DR, Diethylester kyseliny jantarove [Czech], BRN 0907645, DTXSID2038732, AI3-00682, NSC-8875, DIETHYL SUCCINATE [FCC], DIETHYL SUCCINATE [FHFI], DTXCID0018732, Diethyl ester of butanedioic acid, 4-02-00-01914 (Beilstein Handbook Reference), UNII-ELP55C13DR, Succinic acid-diethyl ester, butanedioic acid diethyl ester, Diethyl butanoate, Diethyl succinate, 98%, Diethyl succinate (Standard), SCHEMBL22780, WLN: 2OV2VO2, CHEMBL369243, DIETHYL SUCCINATE [INCI], HY-Y0836R, NSC8875, CHEBI:169507, Butanedioic acid, 1,4diethyl ester, HY-Y0836, Tox21_300286, s6209, STL194305, Diethyl succinate, analytical standard, AKOS000269055, DS-7133, Diethyl succinate, >=99%, FCC, FG, NCGC00247986-01, NCGC00253946-01, SUCCINIC ACID DIETHYL ESTER [MI], CAS-123-25-1, DA-62861, Diethyl succinate, natural, >=99%, FG, Diethyl succinate, ReagentPlus(R), 99%, SY011286, CS-0015811, NS00012226, EN300-18004, F70092, Diethyl succinate, Vetec(TM) reagent grade, 98%, Q1978959, Z57127474, F0001-0363, 204-612-0 |
|---|---|
| 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)CCC=O)OCC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavour ingredient |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 135.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | diethyl butanedioate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O4 |
| Inchi Key | DKMROQRQHGEIOW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| State | Liquid |
| Synonyms | Butanedioic acid, diethyl ester, Diethyl butanedioate, Diethyl butanoate, Diethyl ester of butanedioic acid, Diethyl succinate, Ethyl succinate, Succinate diethyl ester, Succinic acid, diethyl ester, Diethyl succinic acid, Diethyl ester OF butanedioic acid, 1,4-Diethyl butanedioic acid, diethyl butanedioate, diethyl succinate, ethyl succinate* |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Butanedioic acid, diethyl ester |
| Kingdom | Organic compounds |
| Exact Mass | 174.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 174.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3 |
| Smiles | CCOC(=O)CCC(=O)OCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1931 - 2. Outgoing r'ship
FOUND_INto/from Couroupita Guianensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698507 - 3. Outgoing r'ship
FOUND_INto/from Dimocarpus Longan (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4<223::aid-ffj579>3.0.co;2-b - 4. Outgoing r'ship
FOUND_INto/from Mimusops Elengi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698425 - 5. Outgoing r'ship
FOUND_INto/from Musa Acuminata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.997 - 6. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933