(E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide
PubChem CID: 5281152
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| Compound Synonyms | (E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide, 86926-57-0, (2E,6E,8E)-N-(2-methylpropyl)hexadeca-2,6,8-trien-10-ynamide, C08454, CHEBI:282, (2E,6E,8E)-N-Isobutyl-2,6,8-hexadecatriene-10-yneamide, DTXSID001183053, Q27105288, 2,6,8-Hexadecatrien-10-ynamide, N-(2-methylpropyl)-, (E,E,E)- |
|---|---|
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,6E,8E)-N-(2-methylpropyl)hexadeca-2,6,8-trien-10-ynamide |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C20H31NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | OIPHBJBKSAKTTI-IVZWYUIFSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.177 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.222 |
| Compound Name | (E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 301.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.241 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 301.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.0685388 |
| Inchi | InChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22)/b11-10+,13-12+,17-16+ |
| Smiles | CCCCCC#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 Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients