(z)-Dec-2-en-6,8-diynoic acid isobutylamide
PubChem CID: 129706500
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| Compound Synonyms | (z)-dec-2-en-6,8-diynoic acid isobutylamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CC#CC#CCC/C=CC=O)NCCC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Carboximidic acids and derivatives |
| Classyfire Subclass | Carboximidic acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-N-(2-methylpropyl)dec-2-en-6,8-diynamide |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H19NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZERNNWQXDADXOF-KHPPLWFESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -2.97 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.071 |
| Synonyms | (z)dec-2-en-6,8-diynoic acid isobutylamide |
| Esol Class | Soluble |
| Functional Groups | C/C=CC(=O)NC, CC#CC#CC |
| Compound Name | (z)-Dec-2-en-6,8-diynoic acid isobutylamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 217.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 217.147 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 217.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0182344 |
| Inchi | InChI=1S/C14H19NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h10-11,13H,8-9,12H2,1-3H3,(H,15,16)/b11-10- |
| Smiles | CC#CC#CCC/C=C\C(=O)NCC(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Acmella Oleracea (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Aconitum Chrysotrichum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astragalus Kahiricus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all