[(2E,6E)-deca-2,6-dien-4-ynyl] acetate

Details

• Internal ID: d38bc196-ca3e-4cf1-b225-b7d0c35fe2aa
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2E,6E)-deca-2,6-dien-4-ynyl] acetate
• SMILES (Canonical): CCCC=CC#CC=CCOC(=O)C
• SMILES (Isomeric): CCC/C=C/C#C/C=C/COC(=O)C
• InChI: InChI=1S/C12H16O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h5-6,9-10H,3-4,11H2,1-2H3/b6-5+,10-9+
• InChI Key: JATNGBVNDFMUTQ-QPHGKBKNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₂
• Molecular Weight: 192.25 g/mol
• Exact Mass: 192.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.75%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.84%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	86.51%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.28%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.47%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.29%	97.25%

Plants that contains it

• Grindelia hirsutula

Cross-Links

• PubChem: 13679643
• LOTUS: LTS0267359
• wikiData: Q105124035