(Z,Z)-1,3,11-Tridecatriene-5,7,9-triyne
PubChem CID: 5352708
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| Compound Synonyms | (Z,Z)-1,3,11-Tridecatriene-5,7,9-triyne, KAGUESUDHDXNCN-PEPZGXQESA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | C=C/C=CC#CC#CC#C/C=CC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Description | (z,z)-1,3,11-tridecatriene-5,7,9-triyne is a member of the class of compounds known as enynes. Enynes are hydrocarbons containing an alkene and an alkyne group (z,z)-1,3,11-tridecatriene-5,7,9-triyne can be found in safflower, which makes (z,z)-1,3,11-tridecatriene-5,7,9-triyne a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Enynes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z,11Z)-trideca-1,3,11-trien-5,7,9-triyne |
| Prediction Hob | 1.0 |
| Class | Unsaturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.9 |
| Superclass | Hydrocarbons |
| Subclass | Enynes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAGUESUDHDXNCN-PEPZGXQESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0769230769230769 |
| Logs | -4.597 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.0 |
| Synonyms | (Z,Z)-3,11-TRIDECATRIENE-5,7,9-TRIYNE, 1,3,1,1-tridecatriene, 1,3,11-tridecatriene-5,7,9-triyne, trideca-1,3,11-trien-5,7,9-triyne |
| Esol Class | Soluble |
| Functional Groups | C=C/C=CC#CC#CC#C/C=CC |
| Compound Name | (Z,Z)-1,3,11-Tridecatriene-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 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| 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 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Enynes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all