3-Eicosyne
PubChem CID: 549159
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| Compound Synonyms | 3-Eicosyne, icos-3-yne, 3-Icosyne, 61886-66-6, 3-Icosyne #, CHEBI:231234, DTXSID101318469, AKOS037645017, AS-56154, G89994, Q67879590 |
|---|---|
| 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 | CCCCCCCCCCCCCCCCC#CCC |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Description | Constituent of Basella rubra (Malabar spinach). 3-Eicosyne is found in green vegetables. |
| Classyfire Subclass | Acetylenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 227.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | icos-3-yne |
| Class | Acetylenes |
| Veber Rule | False |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 9.9 |
| Superclass | Hydrocarbons |
| Subclass | Acyclic acetylenes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H38 |
| Inchi Key | AQBXRWJMJJJCLI-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | 3-Icosyne, 3-eicosyne |
| Substituent Name | Monosubstituted alkyne, Aliphatic acyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | CC#CC |
| Compound Name | 3-Eicosyne |
| Kingdom | Organic compounds |
| 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 |
| Inchi | InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-5,7,9-20H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCC#CCC |
| 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 Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643580 - 2. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643580 - 3. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1292 - 4. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643580