1,11-Tridecadien-3,5,7,9-tetrayne
PubChem CID: 528754
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| Compound Synonyms | 1,11-tridecadien-3,5,7,9-tetrayne |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Description | Trideca-1,11-dien-3,5,7,9-tetrayn is a member of the class of compounds known as enynes. Enynes are hydrocarbons containing an alkene and an alkyne group. Trideca-1,11-dien-3,5,7,9-tetrayn can be found in burdock, which makes trideca-1,11-dien-3,5,7,9-tetrayn a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | trideca-1,11-dien-3,5,7,9-tetrayne |
| Prediction Hob | 1.0 |
| Class | Unsaturated hydrocarbons |
| Xlogp | 3.7 |
| Superclass | Hydrocarbons |
| Subclass | Enynes |
| Molecular Formula | C13H8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBEMPFYJJCTZIG-UHFFFAOYSA-N |
| Fcsp3 | 0.0769230769230769 |
| Logs | -3.823 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.112 |
| Compound Name | 1,11-Tridecadien-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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| 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 |
| Smiles | CC=CC#CC#CC#CC#CC=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Enynes |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Codonopsis Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Echinacea Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Maesa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients