[(2Z,8E,10E,14S)-14-hydroxyheptadeca-2,8,10-trien-4,6-diynyl] acetate
PubChem CID: 44613553
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1092810 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2Z,8E,10E,14S)-14-hydroxyheptadeca-2,8,10-trien-4,6-diynyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C19H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFJUNJXFNHXLTD-PPUDUQJUSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.119 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.671 |
| Compound Name | [(2Z,8E,10E,14S)-14-hydroxyheptadeca-2,8,10-trien-4,6-diynyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.5969676 |
| Inchi | InChI=1S/C19H24O3/c1-3-15-19(21)16-13-11-9-7-5-4-6-8-10-12-14-17-22-18(2)20/h5,7,9,11-12,14,19,21H,3,13,15-17H2,1-2H3/b7-5+,11-9+,14-12-/t19-/m0/s1 |
| Smiles | CCC[C@@H](CC/C=C/C=C/C#CC#C/C=C\COC(=O)C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Longiradiatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all