2-Isopropyl-2,5-dimethylcyclohexanone
PubChem CID: 543517
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| Compound Synonyms | 2-Isopropyl-2,5-dimethylcyclohexanone, 20144-44-9, DTXSID40337589, Cyclohexanone, 2-isopropyl-2,5-dimethyl-, DTXCID30288677, PFXHRFGMSHIJQV-UHFFFAOYSA-N, 2-Isopropyl-2,5-dimethylcyclohexanone # |
|---|---|
| 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 | CC1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CCCCCC=O)C6))C)CC)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dimethyl-2-propan-2-ylcyclohexan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O |
| Scaffold Graph Node Bond Level | O=C1CCCCC1 |
| Inchi Key | PFXHRFGMSHIJQV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cyclohexanone,2-isopropyl-2,5-dimethyl |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2-Isopropyl-2,5-dimethylcyclohexanone |
| Exact Mass | 168.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 168.28 |
| 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/C11H20O/c1-8(2)11(4)6-5-9(3)7-10(11)12/h8-9H,5-7H2,1-4H3 |
| Smiles | CC1CCC(C(=O)C1)(C)C(C)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 Anethum Sowa (Plant) Rel Props:Reference:https://doi.org/10.3329/bjsir.v45i2.5721