Dibutyl malate

Details

• Internal ID: cae4c95f-f904-4307-8584-e9dd9b2ee009
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
• IUPAC Name: dibutyl 2-hydroxybutanedioate
• SMILES (Canonical): CCCCOC(=O)CC(C(=O)OCCCC)O
• SMILES (Isomeric): CCCCOC(=O)CC(C(=O)OCCCC)O
• InChI: InChI=1S/C12H22O5/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h10,13H,3-9H2,1-2H3
• InChI Key: PDSCSYLDRHAHOX-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₅
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.14672380 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.80

Synonyms

• 6280-99-5
• Dibutyl 2-hydroxysuccinate
• Dl-Malic Acid Di-N-Butyl Ester
• DIBUTYLMALATE
• ENT-337
• dibutyl 2-hydroxybutanedioate
• 1587-18-4
• Butanedioic acid, hydroxy-, dibutyl ester
• NSC 6194
• Dibutyl DL-Malate
• Butanedioic acid, 2-hydroxy-, 1,4-dibutyl ester
• dl-Dibutyl malate
• Butanedioic acid, hydroxy-, dibutyl ester, (.+/-.)-
• Dibutyl (1)-malate
• Dibutyl (+-)-hydroxybutanedioate
• EINECS 228-485-6
• Malic acid, dibutyl ester, (+-)-
• Malic acid, dibutyl ester
• AI3-00337
• DL-Apple acid Di-N-butyl ester
• (+/-)-Dibutyl malate
• Dibutyl malate, AldrichCPR
• DL-Apple Acid Dibutyl Ester
• DL-Malic Acid Dibutyl Ester
• Malic acid, (.+-.)-
• SCHEMBL743529
• Dl-malic acid, di-n-butyl ester
• DTXSID20862703
• NSC6194
• CHEBI:174276
• 1,4-dibutyl 2-hydroxybutanedioate
• DL-MALICACIDDI-N-BUTYLESTER
• Dibutyl ester(.+/-.)-Malic acid
• NSC-6194
• MFCD00059251
• NSC261107
• NSC 261107
• NSC-261107
• Malic acid, dibutyl ester, (.+/-.)-
• BS-21601
• Butanedioic acid, dibutyl ester, (.+-.)-
• CS-0206009
• FT-0716331
• M0023
• D91270
• Hydroxy-dibutyl ester(.+/-.)-Butanedioic acid
• A868358
• Butanedioic acid, hydroxy-, dibutyl ester, (plusmn )-

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	96.51%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.43%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.52%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.97%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.80%	97.25%
CHEMBL2885	P07451	Carbonic anhydrase III	84.68%	87.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.40%	97.21%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.48%	85.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.93%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.77%	100.00%

Plants that contains it

• Lonicera caerulea

Cross-Links

• PubChem: 95385
• LOTUS: LTS0217820
• wikiData: Q81978071