Bicyclo[2.2.1]heptan-2-one, 7,7-dimethyl-
PubChem CID: 550030
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| Compound Synonyms | alpha-fenchocamphorone, 7,7-dimethylnorcamphor, SCHEMBL83587, DOCLMTQMWGMALI-UHFFFAOYSA-N, 7,7-Dimethylbicyclo[2.2.1]heptan-2-one #, Bicyclo[2.2.1]heptan-2-one, 7,7-dimethyl-, Q67879672 |
|---|---|
| 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 | Pinane monoterpenoids |
| Deep Smiles | O=CCCCC5CC5)))C)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 | 181.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,7-dimethylbicyclo[2.2.1]heptan-2-one |
| 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 |
| Inchi Key | DOCLMTQMWGMALI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | α-fenchocamphorone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Bicyclo[2.2.1]heptan-2-one, 7,7-dimethyl- |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H14O/c1-9(2)6-3-4-7(9)8(10)5-6/h6-7H,3-5H2,1-2H3 |
| Smiles | CC1(C2CCC1C(=O)C2)C |
| 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 Lavandula Stoechas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.1001527 - 2. Outgoing r'ship
FOUND_INto/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1642800 - 3. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643595