2-Norpinanone, 3,6,6-trimethyl-
PubChem CID: 85945
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| Compound Synonyms | 16022-08-5, 3,6,6-Trimethylbicyclo[3.1.1]heptan-2-one, 2-Norpinanone, 3,6,6-trimethyl-, 3,6,6-Trimethylbicyclo(3.1.1)heptan-2-one, Bicyclo(3.1.1)heptan-2-one, 3,6,6-trimethyl-, Bicyclo[3.1.1]heptan-2-one, 3,6,6-trimethyl-, 3,6,6-TRIMETHYLBICYCLO-3,1,1-HEPTAN-2-ONE, SCHEMBL712868, DTXSID80936252, WNGMDDBBDVQVEB-UHFFFAOYSA-N, 3,6,6-trimethyl norpinan-2-one, 3,6,6-Trimethylbicyclo[3.1.1]heptan-2-one # |
|---|---|
| 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 | CC1CCC2CC1C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | O=CCC)CCCC6C4C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6,6-trimethylbicyclo[3.1.1]heptan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | O=C1CCC2CC1C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNGMDDBBDVQVEB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -4.429 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.115 |
| Synonyms | 3,6,6-trimethyl-bicyclo[3.1.1]heptan-2-one |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2-Norpinanone, 3,6,6-trimethyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| 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 | -2.1824694 |
| Inchi | InChI=1S/C10H16O/c1-6-4-7-5-8(9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3 |
| Smiles | CC1CC2CC(C1=O)C2(C)C |
| Nring | 6.0 |
| 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 Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Coreopsis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1510792