(1R,4E,9S)-4-(deuteriomethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
PubChem CID: 10798297
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 1.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,4E,9S)-4-(deuteriomethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Is Pains | False |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPNUFJAVOOONJE-OKKARCRRSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1R,4E,9S)-4-(deuteriomethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 205.194 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 205.194 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 205.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8066512310236 |
| Inchi | InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1/i1D |
| Smiles | [2H]C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Reineckea Carnea (Plant) Rel Props:Source_db:cmaup_ingredients