2,4,12-Octadecatrienoic acid isobutylamide
PubChem CID: 25221579
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| Compound Synonyms | 151391-69-4, N-Isobutyl-2,4,12-octadecatrienamide, 2,4,12-Octadecatrienoic acid isobutylamide, (2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide, 2,4,12-Octadecatrienamide, N-(2-methylpropyl)-, (2E,4E,12Z)-, CHEBI:185102, AKOS040735735, (2E,4E,12Z)-N-Isobutyloctadeca-2,4,12-trienamide, (2E,4E,12Z)-N-(2-Methylpropyl)octadeca-2,4,12-trienimidic acid |
|---|---|
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Description | Alkaloid from Piper retrofractum (Javanese long pepper). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C22H39NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCWWIOUZYOPZHT-VBUSEHTESA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -3.739 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.994 |
| Synonyms | 2,4,12-Octadecatrienoic acid isobutylamide, N-Isobutyl-2,4,12-octadecatrienamide |
| Compound Name | 2,4,12-Octadecatrienoic acid isobutylamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 333.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 333.303 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 333.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.058872000000001 |
| Inchi | InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)/b9-8-,17-16+,19-18+ |
| Smiles | CCCCC/C=C\CCCCCC/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 Abies Webbiana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brickellia Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Rigidum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Carpesium Longifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cochlearia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Coelogyne Nitida (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Crocus Corsicus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Dichotomanthes Tristaniicarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Dracontium Loretense (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Euphorbia Wangii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Frullania Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Homalium Laurifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Matsumurella Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Palisota Barteri (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Piper Retrofractum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Podocarpus Minor (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Schefflera Venulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Silene Banksia (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Verbesina Virginica (Plant) Rel Props:Source_db:cmaup_ingredients