6,6-Dimethyl-2-(3-oxobutyl)bicyclo[3.1.1]heptan-3-one
PubChem CID: 536450
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| Compound Synonyms | 6,6-Dimethyl-2-(3-oxobutyl)bicyclo[3.1.1]heptan-3-one, SCHEMBL21963658, POVCXAOBNHLOOF-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC(C1)C2 |
| Deep Smiles | CC=O)CCCC=O)CCCC6C4C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,6-dimethyl-2-(3-oxobutyl)bicyclo[3.1.1]heptan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O2 |
| Scaffold Graph Node Bond Level | O=C1CC2CC(C1)C2 |
| Inchi Key | POVCXAOBNHLOOF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 6,6-dimethyl-2-(3-oxobutyl) bicyclo(3.1.1) heptan-3-one |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 6,6-Dimethyl-2-(3-oxobutyl)bicyclo[3.1.1]heptan-3-one |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| 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 |
| Inchi | InChI=1S/C13H20O2/c1-8(14)4-5-10-11-6-9(7-12(10)15)13(11,2)3/h9-11H,4-7H2,1-3H3 |
| Smiles | CC(=O)CCC1C2CC(C2(C)C)CC1=O |
| 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 Anethum Sowa (Plant) Rel Props:Reference:https://doi.org/10.3329/bjsir.v45i2.5721