Pent-1-enyl hexanoate

Details

• Internal ID: 2d265ebe-fb46-4155-84f9-678601261597
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: pent-1-enyl hexanoate
• SMILES (Canonical): CCCCCC(=O)OC=CCCC
• SMILES (Isomeric): CCCCCC(=O)OC=CCCC
• InChI: InChI=1S/C11H20O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h8,10H,3-7,9H2,1-2H3
• InChI Key: UOPCTSWVGSBTNF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₂
• Molecular Weight: 184.27 g/mol
• Exact Mass: 184.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.70

Synonyms

There are no found synonyms.

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	96.58%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.77%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.62%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.16%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	87.28%	89.63%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.23%	85.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.85%	94.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.96%	91.81%
CHEMBL5255	O00206	Toll-like receptor 4	81.85%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.60%	86.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.41%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.66%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	80.38%	94.73%

Plants that contains it

• Heracleum dissectum

Cross-Links

• PubChem: 54364167
• LOTUS: LTS0158356
• wikiData: Q105276503