Dodeca-2E,4E,8Z,10Z-Tetraenoic Acid Isobutylamide
PubChem CID: 11413953
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| Compound Synonyms | 77448-63-6, dodeca-2E,4E,8Z,10Z-tetraenoic acid isobutylamide, UNII-89G464XVIL, 89G464XVIL, N-Isobutyl-(2E,4E,8Z,10Z)-dodecatetraenamide, 2E,2E,8Z,10Z-Dodecatetraenoic acid isobutylamide, Dodecatetraenoic acid isobutylamide, (2E,2E,8Z,10Z)-, CHEMBL463546, 2,4,8,10-Dodecatetraenamide, N-(2-methylpropyl)-, (2E,4E,8Z,10Z)-, (2E,4E,8Z,10Z)-N-(2-methylpropyl)dodeca-2,4,8,10-tetraenamide, Dodeca-2E,4E,8Z,10Z/E-N-tetraenoic acid isobutylamide, SCHEMBL616804, Dodeca-2,4,8,10-tetraenoic acid isobutylamide E,E,Z,Z-isomer, BDBM50532211, HY-W709856, CS-0817235, 2,4,8,10-dodecatetraenoic acid isobutylamide, (2E,2E,8Z,10Z)-dodecatetraenoic acid isobutylamide, Q27270041, (2e,4e,8z,10z)-N-isobutyl-dodeca-2,4,8,10-tetraenamide, 2E,2E,8Z,10Z-Dodecatetraenoic acid isobutylamide (ang, pua, pur) (constituent of echinacea angustifolia root, echinacea pallida root, echinacea purpurea root and echinacea purpurea aerial parts), 2E,2E,8Z,10Z-DODECATETRAENOIC ACID ISOBUTYLAMIDE(ANG, PUA, PUR) (CONSTITUENT OF ECHINACEA ANGUSTIFOLIA ROOT, ECHINACEA PALLIDA ROOT, ECHINACEA PURPUREA ROOT AND ECHINACEA PURPUREA AERIAL PARTS) |
|---|---|
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P37231, P21554, P34972 |
| Iupac Name | (2E,4E,8Z,10Z)-N-(2-methylpropyl)dodeca-2,4,8,10-tetraenamide |
| Prediction Hob | 1.0 |
| Target Id | NPT232, NPT1287 |
| Xlogp | 4.2 |
| Molecular Formula | C16H25NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | VLGRWXYRKYWRPX-VSRLVKTQSA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.876 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.073 |
| Compound Name | Dodeca-2E,4E,8Z,10Z-Tetraenoic Acid Isobutylamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 247.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 247.194 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 247.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -3.7311684 |
| Inchi | InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-7,10-13,15H,8-9,14H2,1-3H3,(H,17,18)/b5-4-,7-6-,11-10+,13-12+ |
| Smiles | C/C=C\C=C/CC/C=C/C=C/C(=O)NCC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Echinacea Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Echinacea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all