[(2E,4E,9Z)-heptadeca-2,4,9-trien-6-ynyl] acetate
PubChem CID: 44613435
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1092511 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E,4E,9Z)-heptadeca-2,4,9-trien-6-ynyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C19H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FGWTULMYFMTHTA-PVKYBCDNSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.785 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.945 |
| Compound Name | [(2E,4E,9Z)-heptadeca-2,4,9-trien-6-ynyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 288.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.751572200000001 |
| Inchi | InChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h9-10,14-17H,3-8,11,18H2,1-2H3/b10-9-,15-14+,17-16+ |
| Smiles | CCCCCCC/C=C\CC#C/C=C/C=C/COC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Aureum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Chaishoui (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Bupleurum Flacatum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Bupleurum Fruticescens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Bupleurum Fruticosum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Bupleurum Hamiltonii (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Bupleurum Longicaule (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Bupleurum Longiradiatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Bupleurum Marginatum (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Bupleurum Polyclonum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Bupleurum Rigidum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Bupleurum Rockii (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Bupleurum Rotundifolium (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Bupleurum Salicifolium (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Bupleurum Sibiricum (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Bupleurum Smithii (Plant) Rel Props:Reference: