4-Hydroxy-2,2,6-trimethylcyclohexanone
PubChem CID: 14322959
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| Compound Synonyms | 20548-02-1, 4-hydroxy-2,2,6-trimethylcyclohexanone, 4-hydroxy-2,2,6-trimethylcyclohexan-1-one, Cyclohexanone, 4-hydroxy-2,2,6-trimethyl-, X5GI5QTU0I, UNII-X5GI5QTU0I, SCHEMBL960112, DTXSID10558901, CSPVUHYZUZZRGF-UHFFFAOYSA-N, NS00006687, EN300-267571, G52713 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Apocarotenoids(ε-) |
| Deep Smiles | OCCCC)C=O)CC6)C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 172.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-2,2,6-trimethylcyclohexan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O2 |
| Scaffold Graph Node Bond Level | O=C1CCCCC1 |
| Inchi Key | CSPVUHYZUZZRGF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 4-hydroxy-2,6,6-trimethyl-1-cyclohexanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | 4-Hydroxy-2,2,6-trimethylcyclohexanone |
| Exact Mass | 156.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 156.22 |
| 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/C9H16O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6-7,10H,4-5H2,1-3H3 |
| Smiles | CC1CC(CC(C1=O)(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025