Hex-2-EN-1-YL hexanoate

Details

• Internal ID: b7ead633-b54d-4ee1-8ee8-a8da4fb72b56
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: hex-2-enyl hexanoate
• SMILES (Canonical): CCCCCC(=O)OCC=CCCC
• SMILES (Isomeric): CCCCCC(=O)OCC=CCCC
• InChI: InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3
• InChI Key: UQPLEMTXCSYMEK-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₂
• Molecular Weight: 198.30 g/mol
• Exact Mass: 198.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.90

Synonyms

• HEX-2-EN-1-YL HEXANOATE
• FT-0772110
• D89323

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
CHEMBL3060	Q9Y345	Glycine transporter 2	97.24%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.53%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	90.99%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.11%	92.08%
CHEMBL2581	P07339	Cathepsin D	86.98%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.86%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.32%	85.94%
CHEMBL5255	O00206	Toll-like receptor 4	84.18%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.05%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.28%	96.95%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.19%	91.81%

Plants that contains it

• Bothriochloa bladhii

Cross-Links

• PubChem: 92572
• LOTUS: LTS0193323
• wikiData: Q105277381