2,2,5-Trimethyl-4-cyclohepten-1-one
PubChem CID: 88268
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| Compound Synonyms | Karahanaenone, 2,2,5-Trimethyl-4-cyclohepten-1-one, 19822-67-4, 2,2,5-trimethylcyclohept-4-en-1-one, EINECS 243-351-7, SCHEMBL7632538, DTXSID20173543, 2,2,5-trimethyl-cyclohept-4-en-1-one, NS00026449 |
|---|---|
| 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 | CC1CCCCCC1 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | CC=CCCC=O)CC7)))C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 199.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,5-trimethylcyclohept-4-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | O=C1CCC=CCC1 |
| Inchi Key | SKKTZNHVYFHGDC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | karahanaenone, karahanaenone (a) |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CC=C(C)C |
| Compound Name | 2,2,5-Trimethyl-4-cyclohepten-1-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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O/c1-8-4-5-9(11)10(2,3)7-6-8/h6H,4-5,7H2,1-3H3 |
| Smiles | CC1=CCC(C(=O)CC1)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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