[(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate
PubChem CID: 44613434
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| Compound Synonyms | CHEMBL1092510 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C19H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MAZDUSRZUTVBOS-SPONOCFTSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.297 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.566 |
| Compound Name | [(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 286.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -4.685373 |
| Inchi | InChI=1S/C19H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h8-11,14-17H,3-7,18H2,1-2H3/b9-8+,11-10+,15-14+,17-16+ |
| Smiles | CCCCCC/C=C/C=C/C#C/C=C/C=C/COC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Longiradiatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all