Dimethyl 2-ethyl-3-methylmaleate

Details

• Internal ID: 019c2218-ca57-498a-a025-2598669babab
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: dimethyl (Z)-2-ethyl-3-methylbut-2-enedioate
• SMILES (Canonical): CCC(=C(C)C(=O)OC)C(=O)OC
• SMILES (Isomeric): CC/C(=C(\C)/C(=O)OC)/C(=O)OC
• InChI: InChI=1S/C9H14O4/c1-5-7(9(11)13-4)6(2)8(10)12-3/h5H2,1-4H3/b7-6-
• InChI Key: ALSBSLYSTXSJQN-SREVYHEPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄O₄
• Molecular Weight: 186.20 g/mol
• Exact Mass: 186.08920892 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.40

Synonyms

• SCHEMBL305143
• 2-Butenedioic acid, 2-ethyl-3-methyl-, dimethyl ester, (Z)-
• 2-ethyl-3-methylmaleic acid dimethyl ester
• Dimethyl (2Z)-2-ethyl-3-methyl-2-butenedioate #

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.55%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.34%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.37%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.65%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.48%	85.14%
CHEMBL255	P29275	Adenosine A2b receptor	83.01%	98.59%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.47%	97.21%
CHEMBL2581	P07339	Cathepsin D	80.46%	98.95%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 5373405
• LOTUS: LTS0189231
• wikiData: Q104914316