Diethyl malate
PubChem CID: 24197
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| Compound Synonyms | DIETHYL MALATE, Diethyl 2-hydroxysuccinate, 7554-12-3, Diethyl dl-malate, diethyl 2-hydroxybutanedioate, Ethyl malate, 626-11-9, DL-Malic Acid Diethyl Ester, 1,4-diethyl 2-hydroxybutanedioate, Butanedioic acid, hydroxy-, diethyl ester, Diethyl (1)-malate, Ethyl dl-malate, Diethyl hydroxybutanedioate, Diethyl hydroxybutanoate, Malic acid, diethyl ester, Butanedioic acid, 2-hydroxy-, 1,4-diethyl ester, DL-Apple Acid Diethyl Ester, FEMA No. 2374, CHEBI:87368, 59W97T99HI, DIETHYLMALATE, Butanedioic acid, hydroxy-, diethyl ester, (.+/-.)-, diethyl 1-malate, diethyl hydroxysuccinate, ETHYL-DL-MALATE, Diethyl2-hydroxysuccinate, MFCD02093483, dl-diethyl malate, diethyl DL malate, Diethyl malate #, 2-hydroxy-butanedioic acid diethyl ester, MFCD00048556, DL-ETHYL MALATE, CBDivE_005333, DIETHYL MALATE [FHFI], SCHEMBL122314, UNII-59W97T99HI, Diethyl malate, >=97%, FG, CHEMBL3305989, Diethyl (R)-2-Hydroxysuccinate, DTXSID7048081, VKNUORWMCINMRB-UHFFFAOYSA-, BCP06213, EINECS 210-930-0, EINECS 231-444-5, AKOS016013092, SB44718, SB83869, AS-58764, SY105204, (R)-Hydroxy-butanedioic Acid Diethyl Ester, AI3-00932, DB-016131, DB-016152, DB-254575, CS-0455391, M0024, NS00012221, D95357, Hydroxy-diethyl ester(.+/-.)-Butanedioic acid, Q27159562, Butanedioic acid, hydroxy-, diethyl ester, (plusmn )-, InChI=1/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3, 2-Hydroxybutanedioic Acid 1,4-Diethyl Ester, Hydroxybutanedioic Acid Diethyl Ester, Malic Acid Diethyl Ester, (+/-)-Diethyl Malate, Diethyl 2-Hydroxysuccinate, Diethyl Malate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCOC=O)CCC=O)OCC))))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Hydroxy acids and derivatives |
| Description | It is used as a food additive |
| Classyfire Subclass | Beta hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 177.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | diethyl 2-hydroxybutanedioate |
| Prediction Hob | 1.0 |
| Class | Hydroxy acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.1 |
| Superclass | Organic acids and derivatives |
| Subclass | Beta hydroxy acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VKNUORWMCINMRB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 7.0 |
| Synonyms | Diethyl D-malate, Diethyl hydroxybutanedioate, Diethyl hydroxybutanoate, Diethyl malate, Malic acid, diethyl ester, Diethyl L-malic acid, Butanedioic acid, 2-hydroxy-, 1,4-diethyl ester, Butanedioic acid, hydroxy-, diethyl ester, Diethyl (1)-malate, Ethyl DL-malate, Ethyl malate, Ethyl-DL-malate, Hydroxy-diethyl ester(.+/-.)-butanedioic acid, L-(-)-Malic acid diethyl ester, Diethyl malate, (R)-isomer, Diethyl malate, (+-)-isomer, Diethyl malate, (S)-isomer, Diethyl malic acid, Diethyl D-malic acid, diethyl malate |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Diethyl malate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 190.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 190.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.5887089999999997 |
| Inchi | InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3 |
| Smiles | CCOC(=O)CC(C(=O)OCC)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Beta hydroxy acids and derivatives |
| 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