(2E,4Z)-N-(2-methylbutyl)dodeca-2,4-dien-8,10-diynamide
PubChem CID: 15609896
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| Compound Synonyms | CHEMBL460024, SCHEMBL4924849 |
|---|---|
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4Z)-N-(2-methylbutyl)dodeca-2,4-dien-8,10-diynamide |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C17H23NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | BILULZPLQWTTIT-RCWDKCQFSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -3.421 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.574 |
| Compound Name | (2E,4Z)-N-(2-methylbutyl)dodeca-2,4-dien-8,10-diynamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 257.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 257.178 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 257.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.4718373999999996 |
| Inchi | InChI=1S/C17H23NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h11-14,16H,5,9-10,15H2,1-3H3,(H,18,19)/b12-11-,14-13+ |
| Smiles | CCC(C)CNC(=O)/C=C/C=C\CCC#CC#CC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Echinacea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all