1,5,5-Trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID: 12311001
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| Compound Synonyms | 1,5,5-Trimethylbicyclo[2.2.1]heptan-2-one, 6541-58-8, Isofenchone, SCHEMBL22693915, DTXSID80487239, BGKHEYBJLXKPGX-UHFFFAOYSA-N, DB-328764, Bicyclo[2.2.1]heptan-2-one,1,5,5-trimethyl- |
|---|---|
| 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 | Fenchane monoterpenoids |
| Deep Smiles | O=CCCCC5C)CC5C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 217.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5,5-trimethylbicyclo[2.2.1]heptan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | O=C1CC2CCC1C2 |
| Inchi Key | BGKHEYBJLXKPGX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | fenchone, iso |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 1,5,5-Trimethylbicyclo[2.2.1]heptan-2-one |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O/c1-9(2)6-10(3)5-7(9)4-8(10)11/h7H,4-6H2,1-3H3 |
| Smiles | CC1(CC2(CC1CC2=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
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