4,5-Dimethyl-1,2,3,6,7,8,8a,8b-octahydrobiphenylene
PubChem CID: 583087
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| Compound Synonyms | 4,5-Dimethyl-1,2,3,6,7,8,8a,8b-octahydrobiphenylene, 106988-87-8, DTXSID60342579, DTXCID20293659, LPONMLCILIVSGA-UHFFFAOYSA-N, 4,5-Dimethyl-1,2,3,6,7,8,8a,8b-octahydrobiphenylene #, Biphenylene, 1,2,3,6,7,8,8a,8b-octahydro-4,5-dimethyl- |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dimethyl-1,2,3,6,7,8,8a,8b-octahydrobiphenylene |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C14H20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPONMLCILIVSGA-UHFFFAOYSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -6.055 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.23 |
| Compound Name | 4,5-Dimethyl-1,2,3,6,7,8,8a,8b-octahydrobiphenylene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 188.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.157 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 188.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8471468 |
| Inchi | InChI=1S/C14H20/c1-9-5-3-7-11-12-8-4-6-10(2)14(12)13(9)11/h11-12H,3-8H2,1-2H3 |
| Smiles | CC1=C2C(CCC1)C3C2=C(CCC3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients