(1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene
PubChem CID: 11457687
Connections displayed (default: 10).
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Is Pains | False |
| Molecular Formula | C9H14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSIXBBPOJBJQHN-DTORHVGOSA-N |
| Fcsp3 | 0.7777777777777778 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 122.11 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 122.11 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 122.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9774081999999997 |
| Inchi | InChI=1S/C9H14/c1-6-7(2)9-4-3-8(6)5-9/h8-9H,3-5H2,1-2H3/t8-,9+ |
| Smiles | CC1=C([C@H]2CC[C@@H]1C2)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Michelia Compressa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pterocarpus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients