Dodeca-2E,4E,8Z-Trienoic Acid Isobutylamide
PubChem CID: 15609890
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL459132, dodeca-2E,4E,8Z-trienoic acid isobutylamide, SCHEMBL4919059, BDBM50532212, (2E,4E,8Z)-N-(2-METHYLPROPYL)DODECA-2,4,8-TRIENAMIDE |
|---|---|
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 287.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P20272, P47936 |
| Iupac Name | (2E,4E,8Z)-N-(2-methylpropyl)dodeca-2,4,8-trienamide |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C16H27NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIALAUUMSWBKIU-AYDIKMHNSA-N |
| Fcsp3 | 0.5625 |
| Logs | -3.297 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.705 |
| Compound Name | Dodeca-2E,4E,8Z-Trienoic Acid Isobutylamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 249.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 249.209 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 249.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.8855676 |
| Inchi | InChI=1S/C16H27NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,17,18)/b7-6-,11-10+,13-12+ |
| Smiles | CCC/C=C\CC/C=C/C=C/C(=O)NCC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Echinacea Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Echinacea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all