Diethyl malate

Details

• Internal ID: dfbcff76-1650-4498-8a3f-35f33dae48c9
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
• IUPAC Name: diethyl 2-hydroxybutanedioate
• SMILES (Canonical): CCOC(=O)CC(C(=O)OCC)O
• SMILES (Isomeric): CCOC(=O)CC(C(=O)OCC)O
• InChI: InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3
• InChI Key: VKNUORWMCINMRB-UHFFFAOYSA-N
• Popularity: 82 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₅
• Molecular Weight: 190.19 g/mol
• Exact Mass: 190.08412354 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.10

Synonyms

• Diethyl 2-hydroxysuccinate
• 7554-12-3
• diethyl 2-hydroxybutanedioate
• Diethyl dl-malate
• Ethyl malate
• 626-11-9
• 1,4-diethyl 2-hydroxybutanedioate
• Diethyl (1)-malate
• DL-Malic Acid Diethyl Ester
• Ethyl dl-malate
• Butanedioic acid, hydroxy-, diethyl ester
• Diethyl hydroxybutanedioate
• Diethyl hydroxybutanoate
• Malic acid, diethyl ester
• FEMA No. 2374
• CHEBI:87368
• 59W97T99HI
• Butanedioic acid, 2-hydroxy-, 1,4-diethyl ester
• Butanedioic acid, hydroxy-, diethyl ester, (.+/-.)-
• DIETHYLMALATE
• diethyl hydroxysuccinate
• ETHYL-DL-MALATE
• Diethyl2-hydroxysuccinate
• MFCD02093483
• dl-diethyl malate
• diethyl DL malate
• Diethyl malate #
• 2-hydroxy-butanedioic acid diethyl ester
• DL-ETHYL MALATE
• CBDivE_005333
• DL-Apple Acid Diethyl Ester
• 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
• MFCD00048556
• AKOS016013092
• AM81423
• SB44718
• SB83869
• AS-58764
• SY105204
• (R)-Hydroxy-butanedioic Acid Diethyl Ester
• AI3-00932
• CS-0455391
• FT-0627948
• FT-0666770
• M0024
• D95357
• Hydroxy-diethyl ester(.+/-.)-Butanedioic acid
• Q27159562
• Butanedioic acid, hydroxy-, diethyl ester, (plusmn )-
• 9-[3-(Cis-3,5-dimethyl-1-piperazinyl)propyl]carbazolemonohydrochloride
• InChI=1/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	96.15%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.20%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.91%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.88%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.25%	99.17%
CHEMBL2581	P07339	Cathepsin D	81.75%	98.95%

Plants that contains it

• Diospyros maritima
• Rosa laevigata
• Vitis vinifera

Cross-Links

• PubChem: 24197
• LOTUS: LTS0207399
• wikiData: Q27159562