1,2,3,6-Tetramethylbicyclo[2.2.2]octane
PubChem CID: 572856
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| Compound Synonyms | 1,2,3,6-Tetramethylbicyclo[2.2.2]octane, Bicyclo[2.2.2]octane, 1,2,3,6-tetramethyl-, RYYCONITTSRFND-UHFFFAOYSA-N, 62338-45-8, DB-300910, 1,2,3,6-Tetramethylbicyclo[2.2.2]octane # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC1CC2 |
| Np Classifier Class | Eremophilane sesquiterpenoids, Nardosinane sesquiterpenoids |
| Deep Smiles | CCCCCCC6C))CC6)C))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Polycyclic hydrocarbons |
| Scaffold Graph Node Level | C1CC2CCC1CC2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 184.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,3,6-tetramethylbicyclo[2.2.2]octane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22 |
| Scaffold Graph Node Bond Level | C1CC2CCC1CC2 |
| Inchi Key | RYYCONITTSRFND-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | bicycle(2,2,2)octane,1,2,3,6-tetramethyl, bicycle(2,2,2)octane-1,2,3,6-tetramethyl |
| Esol Class | Soluble |
| Compound Name | 1,2,3,6-Tetramethylbicyclo[2.2.2]octane |
| Exact Mass | 166.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 166.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H22/c1-8-7-11-5-6-12(8,4)10(3)9(11)2/h8-11H,5-7H2,1-4H3 |
| Smiles | CC1CC2CCC1(C(C2C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644099