1,3(E),5(Z),11(E)-Tridecatetraen-7,9-diyne
PubChem CID: 5352702
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1,3(E),5(Z),11(E)-Tridecatetraen-7,9-diyne, ASVIELUINMCNMW-HZBLWPETSA-N, 3E,5Z,11E-Trideca-1,3,5,11-tetraene-7,9-diyne |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols, Hydrocarbons |
| Deep Smiles | C/C=C/C#CC#C/C=CC=CC=C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Description | 3e,5z,11e-trideca-1,3,5,11-tetraene-7,9-diyne is a member of the class of compounds known as enynes. Enynes are hydrocarbons containing an alkene and an alkyne group. 3e,5z,11e-trideca-1,3,5,11-tetraene-7,9-diyne can be found in safflower, which makes 3e,5z,11e-trideca-1,3,5,11-tetraene-7,9-diyne a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Enynes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E,5Z,11E)-trideca-1,3,5,11-tetraen-7,9-diyne |
| Class | Unsaturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.2 |
| Superclass | Hydrocarbons |
| Subclass | Enynes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H12 |
| Inchi Key | ASVIELUINMCNMW-HZBLWPETSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (3e,5z,11e) trideca-1,3,5,11-tetraene-7,9-diyne, (3e,5z,11e)-1,3,5,11-tridecatetraene-7,9-diyne, (e,z,e)-1,3,5,11-tridecatetraene-7,9-diyne |
| Esol Class | Very soluble |
| Functional Groups | C=C/C=C/C=CC#CC#C/C=C/C |
| Compound Name | 1,3(E),5(Z),11(E)-Tridecatetraen-7,9-diyne |
| Kingdom | Organic compounds |
| Exact Mass | 168.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.094 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 168.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| 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- |
| Smiles | C/C=C/C#CC#C/C=C\C=C\C=C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Enynes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:fooddb_chem_all