(3E,5E,11E)-trideca-1,3,5,11-tetraen-7,9-diyne

Details

• Internal ID: ccb9c79c-ffb7-4301-961b-4ae3def92d3e
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Enynes
• IUPAC Name: (3E,5E,11E)-trideca-1,3,5,11-tetraen-7,9-diyne
• SMILES (Canonical): CC=CC#CC#CC=CC=CC=C
• SMILES (Isomeric): C/C=C/C#CC#C/C=C/C=C/C=C
• InChI: InChI=1S/C13H12/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7,9,11H,1H2,2H3/b6-4+,7-5+,11-9+
• InChI Key: ASVIELUINMCNMW-FSNIPRKGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.093900383 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.20

Synonyms

• (3E,5E,11E)-trideca-1,3,5,11-tetraen-7,9-diyne
• (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne
• 1,3,5,11-Tridecatriene-7,9-diyne, (E,E,E)-
• 1,3,5,11-Tridecatetraene-7,9-diyne
• 1,3,5,11-Tridecatetraene-7,9-diyne isomer # 2
• 3,6-Bis[trichloromethyl]pyridazine
• 1,3(E),5(E),11(E)-Tridecatetraen-7,9-diyne
• 5-[p-Chlorobenzylidenamino]-2,4-dichlorobenzoic acid
• ASVIELUINMCNMW-FSNIPRKGSA-N
• CHEBI:172101
• DTXSID001257882
• 1,3,5,11-Tridecatetraene-7,9-diyne, (E,E,E)-
• 3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne
• 2,4-Dichloro-5-([(E)-(4-chlorophenyl)methylidene]amino)benzoic acid

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
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	83.00%	96.42%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.13%	83.57%

Plants that contains it

• Carlina vulgaris
• Carthamus tinctorius
• Centaurea pullata
• Dahlia sherffii
• Heliomeris longifolia var. annua
• Sidneya tenuifolia

Cross-Links

• PubChem: 5352698
• LOTUS: LTS0193080
• wikiData: Q104918123