[(3Z,6R,7S,9Z,12E)-6-chloropentadeca-3,9,12-trien-1-yn-7-yl] acetate
PubChem CID: 162994868
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 398.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3Z,6R,7S,9Z,12E)-6-chloropentadeca-3,9,12-trien-1-yn-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C17H23ClO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGGIZUWYKLVLGO-GTMBHDOHSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -4.222 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.905 |
| Compound Name | [(3Z,6R,7S,9Z,12E)-6-chloropentadeca-3,9,12-trien-1-yn-7-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.139 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.139 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 294.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.0129964 |
| Inchi | InChI=1S/C17H23ClO2/c1-4-6-8-9-10-12-14-17(20-15(3)19)16(18)13-11-7-5-2/h2,6-8,10-12,16-17H,4,9,13-14H2,1,3H3/b8-6+,11-7-,12-10-/t16-,17+/m1/s1 |
| Smiles | CC/C=C/C/C=C\C[C@@H]([C@@H](C/C=C\C#C)Cl)OC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients