Bicyclo[2.2.2]octa-2,5-diene, 1,2,3,6-tetramethyl-
PubChem CID: 590286
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| Compound Synonyms | 62338-43-6, Bicyclo[2.2.2]octa-2,5-diene, 1,2,3,6-tetramethyl-, 1,2,3,6-Tetramethylbicyclo[2.2.2]octa-2,5-diene, DTXSID20343527, AKVHDXDXXNIQJW-UHFFFAOYSA-N, DB-300909, 1,2,3,6-tetramethyl-bicyclo[2.2.2]octa-2,5-diene, 1,2,3,6-Tetramethylbicyclo[2.2.2]octa-2,5-diene # |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,3,6-tetramethylbicyclo[2.2.2]octa-2,5-diene |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C12H18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKVHDXDXXNIQJW-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.733 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.334 |
| Compound Name | Bicyclo[2.2.2]octa-2,5-diene, 1,2,3,6-tetramethyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 162.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 162.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6731112 |
| Inchi | InChI=1S/C12H18/c1-8-7-11-5-6-12(8,4)10(3)9(11)2/h7,11H,5-6H2,1-4H3 |
| Smiles | CC1=CC2CCC1(C(=C2C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients