(3E,5E,7E)-trideca-3,5,7-trien-9,11-diyn-1-ol
PubChem CID: 12302847
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 344.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E,5E,7E)-trideca-3,5,7-trien-9,11-diyn-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C13H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNMWTIVSNRLOLQ-OBWVEWQSSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -3.56 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.939 |
| Compound Name | (3E,5E,7E)-trideca-3,5,7-trien-9,11-diyn-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 186.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 186.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.589274799999999 |
| Inchi | InChI=1S/C13H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-11,14H,12-13H2,1H3/b7-6+,9-8+,11-10+ |
| Smiles | CC#CC#C/C=C/C=C/C=C/CCO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Reptans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Girgensohnia Diptera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Smallanthus Glabratus (Plant) Rel Props:Source_db:cmaup_ingredients