Monoethyl maleate

Details

• Internal ID: 033353f8-8f83-4395-adad-bf28207a4d44
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: (Z)-4-ethoxy-4-oxobut-2-enoic acid
• SMILES (Canonical): CCOC(=O)C=CC(=O)O
• SMILES (Isomeric): CCOC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3-
• InChI Key: XLYMOEINVGRTEX-ARJAWSKDSA-N
• Popularity: 751 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₈O₄
• Molecular Weight: 144.12 g/mol
• Exact Mass: 144.04225873 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.20

Synonyms

• Monoethyl maleate
• 3990-03-2
• Ethyl hydrogen maleate
• Maleic acid, monoethyl ester
• 2-Butenedioic acid (Z)-, monoethyl ester
• AK5N1DQX7U
• (Z)-4-ethoxy-4-oxobut-2-enoic acid
• MALEICACIDMONOETHYLESTER
• NSC-11206
• NSC-525207
• (2Z)-4-ethoxy-4-oxobut-2-enoic acid
• 2-Butenedioic acid (Z), monoethyl ester
• 2-Butenedioic acid (2Z)-, 1-ethyl ester
• (2Z)-2-Butenedioic Acid 1-Ethyl Ester
• 2-Butenedioic acid (2Z)-, monoethyl ester
• Sipomer MEM
• NSC-524101
• (2E)-4-Ethoxy-4-oxo-2-butenoic acid
• Maleinsaureathylester
• EINECS 223-635-7
• NSC 11206
• NSC 525207
• maleic acid, ethyl ester
• (~{Z})-4-ethoxy-4-oxidanylidene-but-2-enoic acid
• maleic acidmonoethyl ester
• UNII-AK5N1DQX7U
• maleic acid-monoethyl ester
• SCHEMBL60568
• DTXSID60892145
• CHEBI:165633
• NSC11206
• LMFA07010876
• MFCD00063175
• NSC524101
• NSC525207
• AKOS025311447
• MONOETHYL (2Z)-2-BUTENEDIOATE
• 68987-59-7
• 69278-94-0
• BS-23648
• (2Z)-4-Ethoxy-4-oxo-2-butenoic acid #
• CS-0151926
• M0614
• E75735
• Q27273964

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3785	Q8TDS4	Hydroxycarboxylic acid receptor 2	410 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	92.47%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	89.22%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.11%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.45%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.67%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.49%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	81.53%	94.73%
CHEMBL2664	P23526	Adenosylhomocysteinase	81.51%	86.67%

Plants that contains it

• Vaccinium macrocarpon

Cross-Links

• PubChem: 5354457
• LOTUS: LTS0236739
• wikiData: Q27273964