(z)-Non-2-en-6,8-diynoic acid isobutylamide
PubChem CID: 92033736
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| Compound Synonyms | (z)-non-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 | N-acyl amines |
| Deep Smiles | CCCNC=O)/C=CCCC#CC#C)))))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty amides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-N-(2-methylpropyl)non-2-en-6,8-diynamide |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H17NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | RITIPEBSFZSULI-KTKRTIGZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4615384615384615 |
| Logs | -2.419 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.117 |
| Synonyms | (z)non-2-en-6,8-diynoic acid isobutylamide |
| Esol Class | Soluble |
| Functional Groups | C#CC#CC, C/C=CC(=O)NC |
| Compound Name | (z)-Non-2-en-6,8-diynoic acid isobutylamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 203.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 203.131 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 203.28 |
| 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 | -2.6099669999999997 |
| Inchi | InChI=1S/C13H17NO/c1-4-5-6-7-8-9-10-13(15)14-11-12(2)3/h1,9-10,12H,7-8,11H2,2-3H3,(H,14,15)/b10-9- |
| Smiles | CC(C)CNC(=O)/C=C\CCC#CC#C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty amides |
- 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