[(2E,4E,6E)-12-pyridin-3-yldodeca-2,4,6-trienyl] acetate
PubChem CID: 9994927
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 39.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E,4E,6E)-12-pyridin-3-yldodeca-2,4,6-trienyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C19H25NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPHLXKFOTYBZRJ-XEOPAAFESA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.712 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.627 |
| Compound Name | [(2E,4E,6E)-12-pyridin-3-yldodeca-2,4,6-trienyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 299.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 299.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.126884981818182 |
| Inchi | InChI=1S/C19H25NO2/c1-18(21)22-16-11-9-7-5-3-2-4-6-8-10-13-19-14-12-15-20-17-19/h2-3,5,7,9,11-12,14-15,17H,4,6,8,10,13,16H2,1H3/b3-2+,7-5+,11-9+ |
| Smiles | CC(=O)OC/C=C/C=C/C=C/CCCCCC1=CN=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Japonica (Plant) Rel Props:Source_db:cmaup_ingredients