2,5-Bis(1,1,3,3-tetramethylbutyl)-2,5-cyclohexadiene-1,4-dione
PubChem CID: 233572
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| Compound Synonyms | 7511-47-9, 2,5-Cyclohexadiene-1,4-dione, 2,5-bis(1,1,3,3-tetramethylbutyl)-, p-Benzoquinone, 2,5-bis(1,1,3,3-tetramethylbutyl)-, NSC-32206, 6BRU9MRS6M, DTXSID90884396, 2,5-Bis(1,1,3,3-tetramethylbutyl)-2,5-cyclohexadiene-1,4-dione, 2,5-Di-tert-octyl-p-benzoquinone, SCHEMBL7108805, CHEMBL4206102, DTXCID601023837, AKOS024341320, p-Benzoquinone,5-bis(1,1,3,3-tetramethylbutyl)-, 2,5-Bis(1,1,3,3-tetramethylbutyl)benzo-1,4-quinone, 2,1,3,3-tetramethylbutyl)-2,5-cyclohexadiene-1,4-dione, 2,5-Bis(1,1,3,3-tetramethylbutyl)benzo-1,4-quinone #, p-Benzoquinone, 2,5-bis(1,1,3,3-tetramethylbutyl)-(8CI) |
|---|---|
| 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 | CC1CCC(C)CC1 |
| Deep Smiles | CCC=CC=O)C=CC6=O)))CCCC)C)C)))C)C))))))CCC)C)C)))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(O)CC1 |
| Classyfire Subclass | Quinone and hydroquinone lipids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-bis(2,4,4-trimethylpentan-2-yl)cyclohexa-2,5-diene-1,4-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H36O2 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C=C1 |
| Inchi Key | RLNQIORMPFHCHW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2,5-di-tert octyl-p-benzoquinone |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(=O)C(C)=CC1=O |
| Compound Name | 2,5-Bis(1,1,3,3-tetramethylbutyl)-2,5-cyclohexadiene-1,4-dione |
| Exact Mass | 332.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 332.5 |
| 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/C22H36O2/c1-19(2,3)13-21(7,8)15-11-18(24)16(12-17(15)23)22(9,10)14-20(4,5)6/h11-12H,13-14H2,1-10H3 |
| Smiles | CC(C)(C)CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)CC(C)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Iberica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886164