(2E,6Z,8E,10E)-N-(2,3-dihydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide
PubChem CID: 76331637
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| Compound Synonyms | CHEMBL3086847, BDBM50494422 |
|---|---|
| Topological Polar Surface Area | 69.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 383.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,6Z,8E,10E)-N-(2,3-dihydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide |
| Prediction Hob | 1.0 |
| Target Id | NPT1287, NPT232 |
| Xlogp | 1.8 |
| Molecular Formula | C16H25NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJKPLXHQKKPHTL-ZWQWEHNQSA-N |
| Fcsp3 | 0.4375 |
| Logs | -1.84 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.239 |
| Compound Name | (2E,6Z,8E,10E)-N-(2,3-dihydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 279.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.183 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 279.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -2.3200559999999992 |
| Inchi | InChI=1S/C16H25NO3/c1-3-4-5-6-7-8-9-10-11-12-15(19)17-13-16(2,20)14-18/h3-8,11-12,18,20H,9-10,13-14H2,1-2H3,(H,17,19)/b4-3+,6-5+,8-7-,12-11+ |
| Smiles | C/C=C/C=C/C=C\CC/C=C/C(=O)NCC(C)(CO)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients