6-(3-Heptyloxiran-2-yl)-1-(oxiran-2-yl)hexa-2,4-diyn-1-one
PubChem CID: 10468587
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| Compound Synonyms | Panaquinquecol 4, 6-(3-heptyloxiran-2-yl)-1-(oxiran-2-yl)hexa-2,4-diyn-1-one, 145427-82-3, PQ 4, SCHEMBL9360537, CHEBI:174625, DTXSID701217289, 2,4-Hexadiyn-1-one, 6-(3-heptyloxiranyl)-1-oxiranyl- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCC1CC1)C1CC1 |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCCCCOC3CC#CC#CC=O)CCO3 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of Panax quinquefolium (American ginseng). Panaquinquecol 4 is found in tea. |
| Scaffold Graph Node Level | OC(CCCCCC1CO1)C1CO1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(3-heptyloxiran-2-yl)-1-(oxiran-2-yl)hexa-2,4-diyn-1-one |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O3 |
| Scaffold Graph Node Bond Level | O=C(C#CC#CCC1CO1)C1CO1 |
| Inchi Key | ZDTPCVGIYZHVNO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | Panaquinquecol 4, PQ 4, pq-4 |
| Esol Class | Soluble |
| Functional Groups | CC#CC#CC(=O)C1CO1, CC1OC1C |
| Compound Name | 6-(3-Heptyloxiran-2-yl)-1-(oxiran-2-yl)hexa-2,4-diyn-1-one |
| Kingdom | Organic compounds |
| Exact Mass | 274.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 274.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H22O3/c1-2-3-4-5-8-11-15-16(20-15)12-9-6-7-10-14(18)17-13-19-17/h15-17H,2-5,8,11-13H2,1H3 |
| Smiles | CCCCCCCC1C(O1)CC#CC#CC(=O)C2CO2 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alpha,beta-unsaturated ketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Reference:ISBN:9788172362461