Bicyclo[3.1.1]heptan-3-one, 6,6-dimethyl-2-(2-methylpropyl)-
PubChem CID: 549953
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| Compound Synonyms | Bicyclo[3.1.1]heptan-3-one, 6,6-dimethyl-2-(2-methylpropyl)-, 854912-06-4, DTXSID40338571, BLQUUSSRJOLJLD-UHFFFAOYSA-N, 2-Isobutyl-6,6-dimethylbicyclo[3.1.1]heptan-3-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC(C1)C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | CCCCC=O)CCCC6C4C)C)))))))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 252.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,6-dimethyl-2-(2-methylpropyl)bicyclo[3.1.1]heptan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H22O |
| Scaffold Graph Node Bond Level | O=C1CC2CC(C1)C2 |
| Inchi Key | BLQUUSSRJOLJLD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 6,6-dimethyl-2-(2-methylpropyl)-bicyclo(3.1.1) heptan-3-one |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Bicyclo[3.1.1]heptan-3-one, 6,6-dimethyl-2-(2-methylpropyl)- |
| Exact Mass | 194.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 194.31 |
| 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/C13H22O/c1-8(2)5-10-11-6-9(7-12(10)14)13(11,3)4/h8-11H,5-7H2,1-4H3 |
| Smiles | CC(C)CC1C2CC(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 Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965