(E,Z)-1,3,5-Tridecatriene-7,9,11-triyne
PubChem CID: 5352700
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| Compound Synonyms | (E,Z)-1,3,5-Tridecatriene-7,9,11-triyne, AJWRNFIZKHPOHC-STRRHFTISA-N, DTXSID001272460, 126381-91-7, 1,3,5-Tridecatriene-7,9,11-triyne, (Z,E)- |
|---|---|
| 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 | Hydrocarbons |
| Deep Smiles | CC#CC#CC#C/C=CC=CC=C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Classyfire Subclass | Enynes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E,5Z)-trideca-1,3,5-trien-7,9,11-triyne |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AJWRNFIZKHPOHC-STRRHFTISA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0769230769230769 |
| Logs | -4.593 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.09 |
| Synonyms | trideca-1,3,5-trien-7,9,11-triyne, trideca-1,3,5-triene-7,9,11-triyne |
| Esol Class | Poorly soluble |
| Functional Groups | C=C/C=C/C=CC#CC#CC#CC |
| Compound Name | (E,Z)-1,3,5-Tridecatriene-7,9,11-triyne |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2018826 |
| Inchi | InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7,9,11H,1H2,2H3/b7-5+,11-9- |
| Smiles | CC#CC#CC#C/C=C\C=C\C=C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Nilagirica (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Reference:ISBN:9788185042053