1,7-Dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID: 5321106
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC1C2 |
| Np Classifier Class | Camphane monoterpenoids |
| Deep Smiles | O=CCCCC5C)CC5)))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 185.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,7-dimethylbicyclo[2.2.1]heptan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O |
| Scaffold Graph Node Bond Level | O=C1CC2CCC1C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDRPBIDNZZQJOI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -1.911 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.374 |
| Synonyms | santenone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 1,7-Dimethylbicyclo[2.2.1]heptan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 138.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 138.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.830902 |
| Inchi | InChI=1S/C9H14O/c1-6-7-3-4-9(6,2)8(10)5-7/h6-7H,3-5H2,1-2H3 |
| Smiles | CC1C2CCC1(C(=O)C2)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pterocarpus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients