4-Octylcyclopentane-1,3-dione
PubChem CID: 180441
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| Compound Synonyms | 4-octylcyclopentane-1,3-dione, 126624-26-8, Tsibulin 1, 4-Octyl-1,3-cyclopentanedione, 1,3-Cycopentanedione, 4-octyl-, 5-octylcyclopenta-1,3-dione, SCHEMBL2812341, DTXSID50925638, CHEBI:174070 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C1 |
| Deep Smiles | CCCCCCCCCCC=O)CC5=O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Phytoalexin from onion (Allium cepa) bulbs. Tsibulin 1 is found in garden onion and onion-family vegetables. |
| Scaffold Graph Node Level | OC1CCC(O)C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 221.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-octylcyclopentane-1,3-dione |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.8 |
| Superclass | Organooxygen compounds |
| Subclass | 1,3-dicarbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H22O2 |
| Scaffold Graph Node Bond Level | O=C1CCC(=O)C1 |
| Inchi Key | SKPOJVSKGJMOJV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 4-octylcyclopentane-1,3-dione, Tsibulin 1, 4-Octylcyclopentane-1,3-dione, tsibulin 1 |
| Substituent Name | 1,3-diketone, Cyclic ketone, Ketone, Hydrocarbon derivative, Aliphatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 4-Octylcyclopentane-1,3-dione |
| Kingdom | Organic compounds |
| Exact Mass | 210.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 210.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-11-9-12(14)10-13(11)15/h11H,2-10H2,1H3 |
| Smiles | CCCCCCCCC1CC(=O)CC1=O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Beta-diketones |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ascalonicum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729