[(E)-dec-2-en-4,6,8-triynyl] 3-methylbutanoate

Details

• Internal ID: 8387cd0b-3769-4fbc-b75e-e26c5faaa81a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(E)-dec-2-en-4,6,8-triynyl] 3-methylbutanoate
• SMILES (Canonical): CC#CC#CC#CC=CCOC(=O)CC(C)C
• SMILES (Isomeric): CC#CC#CC#C/C=C/COC(=O)CC(C)C
• InChI: InChI=1S/C15H16O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h10-11,14H,12-13H2,1-3H3/b11-10+
• InChI Key: HOEIICCTJPXURG-ZHACJKMWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₂
• Molecular Weight: 228.29 g/mol
• Exact Mass: 228.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.40

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	94.98%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.37%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.33%	96.47%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.75%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.78%	96.00%
CHEMBL2581	P07339	Cathepsin D	81.96%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.24%	98.75%

Plants that contains it

• Osmitopsis asteriscoides

Cross-Links

• PubChem: 14018724
• LOTUS: LTS0082430
• wikiData: Q105031220