Affinin
PubChem CID: 5353001
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| Compound Synonyms | Spilanthol, 25394-57-4, Affinin, N-Isobutyl-2E-decenamide, (2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide, AFFININ [MI], 4W9L3S4856, (2e,6z,8e)-n-(2-methylpropyl)-2,6,8-decatrienamide, 2,6,8-DECATRIENAMIDE, N-ISOBUTYL-, (E,E,Z)-, FEMA NO. 4668, N-Isobutyl-2(E),6(Z),8(E)-decatrienamide, (2E,6Z,8E)-N-Isobutyldeca-2,6,8-trienamide, (E,E,Z)-N-(2-Methylpropyl)-2,6,8-decatrienamide, 2,6,8-Decatrienamide, N-(2-methylpropyl)-, (E,E,Z)-, (2E,6Z,8E)-N-Isobutyl-2,6,8-decatrienamide, 2,6,8-Decatrienamide, N-(2-methylpropyl)-, (2E,6Z,8E)-, (2E,6Z,8E)-N-isobutyl-2,6,8-decatrienamid, UNII-4W9L3S4856, 2E,6Z,8E-Decatrienoic acid N-isobutylamide, SCHEMBL120348, SCHEMBL8505352, CHEMBL2287714, DTXSID90893963, AT33712, (2E, 6E, 8E), DB-234823, HY-126383, CS-0103229, Spilanthol A mixture of (2E, 6Z, 8E) >80%, (2E,6Z,8E)-N-Isobutyl-2,6,8-decatrienamide #, (E,Z,E)-N-(2-Methylpropyl)-2,6,8-decatrienamide, Q7577248, (2e,6z,8e)-deca-2,6,8-trienoic acid isobutylamide, N-ISOBUTYLDECA-TRANS-2,CIS-6,TRANS-8-TRIENAMIDE, (2E,6E\/Z,8E)-N-(2-Methylpropyl)-2,6,8-decatrienamide, 2,6,8-Decatrienamide, N-(2-methylpropyl)-, (E,E,Z)-(9CI), (2E,6Z,8E)-N-(2-methyl-propyl)-deca-2,6,8-trienoic acid amide, Spilanthol A mixture of (2E, 6Z, 8E) >80% (2E, 6E, 8E) and (2E, 6Z, 8Z) |
|---|---|
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 262.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C14H23NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | BXOCHUWSGYYSFW-HVWOQQCMSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.565 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.364 |
| Compound Name | Affinin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 221.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 221.178 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 221.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.2262327999999996 |
| Inchi | InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,15,16)/b5-4+,7-6-,11-10+ |
| Smiles | C/C=C/C=C\CC/C=C/C(=O)NCC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Chrysotrichum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Astragalus Kahiricus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all