(5-Acetyloxy-4-oxo-2-propylcyclopent-2-en-1-yl) acetate

Details

• Internal ID: a30ea920-28ab-4c03-a79a-eb70a88356fc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-acyloxy carbonyl compounds > Alpha-acyloxy ketones
• IUPAC Name: (5-acetyloxy-4-oxo-2-propylcyclopent-2-en-1-yl) acetate
• SMILES (Canonical): CCCC1=CC(=O)C(C1OC(=O)C)OC(=O)C
• SMILES (Isomeric): CCCC1=CC(=O)C(C1OC(=O)C)OC(=O)C
• InChI: InChI=1S/C12H16O5/c1-4-5-9-6-10(15)12(17-8(3)14)11(9)16-7(2)13/h6,11-12H,4-5H2,1-3H3
• InChI Key: WLSDLBZHCOHBHX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₅
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.09977361 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 0.90

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
CHEMBL2581	P07339	Cathepsin D	96.54%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.72%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.54%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.31%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.60%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.38%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.17%	96.95%
CHEMBL255	P29275	Adenosine A2b receptor	84.09%	98.59%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.43%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.39%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.14%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73083558
• LOTUS: LTS0220135
• wikiData: Q105308188