Dimedone
PubChem CID: 31358
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Dimedone, 126-81-8, 5,5-Dimethylcyclohexane-1,3-dione, 5,5-DIMETHYL-1,3-CYCLOHEXANEDIONE, Methone, Cyclomethone, 1,3-Cyclohexanedione, 5,5-dimethyl-, Medon, Dimedon, Methon, Dimethyldihydroresorcinol, 5,5-Dimethyldihydroresorcinol, 5,5-Dimethylhydroresorcinol, 1,1-Dimethyl-3,5-diketocyclohexane, 1,1-Dimethyl-3,5-cyclohexanedione, 5,5-dimethyl-cyclohexane-1,3-dione, LU 274, MFCD00001588, UNII-B2B5DSX2FC, B2B5DSX2FC, EINECS 204-804-4, NSC 14984, AI3-19939, NSC-14984, DTXSID8021987, 5,5-dimethyl-1,3-cyclohexandion, EC 204-804-4, 5,5-Dimethyl-1,3-cyclohexadione, 5,5-Dimethyl-1,3-dihydroresorcinol, 1,5-cyclohexanedione, 5,3-cyclohexanedione, 5,3-dione, 1,5-diketocyclohexane, 1, 5,5-dimethyl-, 5,5-DIMETHYL-1,3-CYCLOHEXANEDIONE [MI], 5,5'-dimethylcyclohexane-1,3-dione, 5,5Dimethylhydroresorcinol, 5,5Dimethyldihydroresorcinol, SCHEMBL123127, DTXCID101987, 1,1Dimethyl3,5cyclohexanedione, 5,5Dimethylcyclohexane1,3dione, 1,1Dimethyl3,5diketocyclohexane, 1,3Cyclohexanedione, 5,5dimethyl, 5,5-dimethyl-1,3cyclohexanedione, 5,5-dimethyl-1,3-cyclohexandione, 5,5-dimethylcyclohexan-1,3-dione, NSC14984, NSC17544, NSC43759, NSC-17544, NSC-43759, NSC242994, STK365156, 5, 5-dimethyl-1,3-cyclohexanedione, 5,5-dimethyl-1, 3-cyclohexanedione, AKOS000119900, CS-W016456, FD02625, HY-W015740, NSC-242994, SB15818, AS-14592, BP-12997, SY010547, 5,5-Dimethyl-1,3-cyclohexanedione, 95%, DB-041841, D0701, NS00008870, EN300-19675, D70508, Q418261, 2,2 DIMETHYL,1,6 CYCLOHEXA DIONE, DIMEDONE, F0001-0386, Z104474686, 5,5-Dimethyl-1,3-cyclohexanedione, for HPLC derivatization, for the determination of aldehyde formaldehyde, >=99.0% |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(C)C1 |
| Deep Smiles | O=CCC=O)CCC6)C)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCC(O)C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 162.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,5-dimethylcyclohexane-1,3-dione |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12O2 |
| Scaffold Graph Node Bond Level | O=C1CCCC(=O)C1 |
| Inchi Key | BADXJIPKFRBFOT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 5,5-Dimethylcyclohexane-1,3-dione, dimedone, methone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Dimedone |
| Kingdom | Organic compounds |
| Exact Mass | 140.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 140.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3 |
| Smiles | CC1(CC(=O)CC(=O)C1)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Beta-diketones |
- 1. Outgoing r'ship
FOUND_INto/from Cymbopogon Citratus (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Glochidion Multiloculare (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084