(3E,11Z)-trideca-1,3,11-trien-5,7,9-triyne
PubChem CID: 6442567
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| Compound Synonyms | 3-[p-Methoxyphenyl]-4-chloroquinoline, 4-Chloro-3-(4-methoxyphenyl)quinoline, 1,3(E),11(E)-Tridecatrien-5,7,9-triyne, 1,3,11-Tridecatriene-5,7,9-triyne, (E,Z)-, (3E,11Z)-trideca-1,3,11-trien-5,7,9-triyne, 58998-11-1 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Description | Constituent of Carthamus tinctorius (safflower). 1,3,11-Tridecatriene-5,7,9-triyne is found in burdock, fats and oils, and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E,11Z)-trideca-1,3,11-trien-5,7,9-triyne |
| Prediction Hob | 1.0 |
| Class | Unsaturated hydrocarbons |
| Xlogp | 3.9 |
| Superclass | Hydrocarbons |
| Subclass | Enynes |
| Molecular Formula | C13H10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAGUESUDHDXNCN-XGXWUAJZSA-N |
| Fcsp3 | 0.0769230769230769 |
| Logs | -4.45 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.732 |
| Synonyms | 1,3(E),11(E)-Tridecatrien-5,7,9-triyne, 3-[p-Methoxyphenyl]-4-chloroquinoline, 4-Chloro-3-(4-methoxyphenyl)quinoline, 1,3(e),11(e)-Tridecatrien-5,7,9-triyne, 3-[P-Methoxyphenyl]-4-chloroquinoline, 4-chloro-3-(4-Methoxyphenyl)quinoline |
| Compound Name | (3E,11Z)-trideca-1,3,11-trien-5,7,9-triyne |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.078 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.078 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 166.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -3.2678826 |
| Inchi | InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7H,1H2,2H3/b6-4-,7-5+ |
| Smiles | C/C=C\C#CC#CC#C/C=C/C=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Enynes |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients