(E)-N-[(2S)-2-methylbutyl]dodec-2-en-8,10-diynamide
PubChem CID: 162882058
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| Topological Polar Surface Area | 29.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 408.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-N-[(2S)-2-methylbutyl]dodec-2-en-8,10-diynamide |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C17H25NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | HTEAEKZTQDWCBO-VUSFMPOISA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.929 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.07 |
| Compound Name | (E)-N-[(2S)-2-methylbutyl]dodec-2-en-8,10-diynamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 259.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 259.194 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 259.399 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9883366 |
| Inchi | InChI=1S/C17H25NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h13-14,16H,5,9-12,15H2,1-3H3,(H,18,19)/b14-13+/t16-/m0/s1 |
| Smiles | CC[C@H](C)CNC(=O)/C=C/CCCCC#CC#CC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Echinacea Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients