2,3,5-Triethylcyclopent-2-en-1-one
PubChem CID: 86228487
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | CCCCC=CC5=O))CC)))CC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 213.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,5-triethylcyclopent-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O |
| Scaffold Graph Node Bond Level | O=C1C=CCC1 |
| Inchi Key | MQZRTCODUUNGDL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2,3,5-triethyl-cyclopent-2-en-1-one |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)CC1 |
| Compound Name | 2,3,5-Triethylcyclopent-2-en-1-one |
| Exact Mass | 166.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 166.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H18O/c1-4-8-7-9(5-2)11(12)10(8)6-3/h9H,4-7H2,1-3H3 |
| Smiles | CCC1CC(=C(C1=O)CC)CC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408