Heptadeca-2,8,10-trien-4,6-diyne
PubChem CID: 153991204
Connections displayed (default: 10).
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 379.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptadeca-2,8,10-trien-4,6-diyne |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C17H22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJZIXCGHDVCNHL-UHFFFAOYSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -6.288 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.838 |
| Compound Name | Heptadeca-2,8,10-trien-4,6-diyne |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 226.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 226.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.841650599999999 |
| Inchi | InChI=1S/C17H22/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,5,14-17H,4,6,8,10,12H2,1-2H3 |
| Smiles | CCCCCCC=CC=CC#CC#CC=CC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alstonia Mairei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Iris Potaninii (Plant) Rel Props:Source_db:cmaup_ingredients