9-Eicosyne
PubChem CID: 557019
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| Compound Synonyms | 9-Eicosyne, 9-Icosyne, icos-9-yne, 71899-38-2, 9-Icosyne #, DTXSID40339568, ARULVMGJDAAVBD-UHFFFAOYSA-N, NS00096046 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCCCCCC#CCCCCCCCC |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Description | Constituent of Basella rubra (Malabar spinach). 9-Icosyne is found in green vegetables. |
| Classyfire Subclass | Acetylenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 227.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | icos-9-yne |
| Prediction Hob | 0.0 |
| Class | Acetylenes |
| Veber Rule | False |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 9.9 |
| Superclass | Hydrocarbons |
| Subclass | Acyclic acetylenes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H38 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARULVMGJDAAVBD-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9 |
| Logs | -7.175 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.801 |
| Synonyms | 9-Icosyne, 9-eicosyne, 9-icosyne |
| Substituent Name | Monosubstituted alkyne, Aliphatic acyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | CC#CC |
| Compound Name | 9-Eicosyne |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.297 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.297 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 278.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -6.860948799999998 |
| Inchi | InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-17,19H2,1-2H3 |
| Smiles | CCCCCCCCCCC#CCCCCCCCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Terminal alkynes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1505556 - 2. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1119065 - 4. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all