(E)-1,11-Tridecadiene-3,5,7,9-tetrayne
PubChem CID: 5352703
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| Compound Synonyms | (E)-1,11-Tridecadiene-3,5,7,9-tetrayne, (11Z)-trideca-1,11-dien-3,5,7,9-tetrayne, 1,11(Z)-Tridecadien-3,5,7,9-tetrayne, (Z)-1,11-Tridecadiene-3,5,7,9-tetrayne, KBEMPFYJJCTZIG-XQRVVYSFSA-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 |
| Np Classifier Class | Fatty alcohols, Hydrocarbons |
| Deep Smiles | C/C=CC#CC#CC#CC#CC=C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Description | Trace constituent of roots Triticum aestivum (wheat). Isolated from Carthamus tinctorius (safflower). (E)-1,11-Tridecadiene-3,5,7,9-tetrayne is found in many foods, some of which are herbs and spices, safflower, wheat, and fats and oils. |
| Classyfire Subclass | Enynes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (11Z)-trideca-1,11-dien-3,5,7,9-tetrayne |
| Prediction Hob | 1.0 |
| Class | Unsaturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.7 |
| Superclass | Hydrocarbons |
| Subclass | Enynes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBEMPFYJJCTZIG-XQRVVYSFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0769230769230769 |
| Logs | -4.859 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.74 |
| Synonyms | (11-z) trideca-1,11-diene-3,5,7,9-tetrayne, (e)-1,11-tridecadiene-3,5,7,9-tetrayne, 1,11-tridecadien-3,5,7,9-tetrayne (i), 1,11-tridecadiene-3,5,7,9-tetrayne, trideca-1,11-dien-3,5,7,9-tetrayne |
| Esol Class | Soluble |
| Functional Groups | C=CC#CC#CC#CC#C/C=CC |
| Compound Name | (E)-1,11-Tridecadiene-3,5,7,9-tetrayne |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.063 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 164.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.1638833999999996 |
| Inchi | InChI=1S/C13H8/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6H,1H2,2H3/b6-4- |
| Smiles | C/C=C\C#CC#CC#CC#CC=C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Enynes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alpinia Nutans (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700128 - 6. Outgoing r'ship
FOUND_INto/from Piper Tuberculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729