2,5-Dihydroxy-3-undecyl-1,4-benzoquinone potassium
PubChem CID: 23677950
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| Compound Synonyms | Potassium embelate, 2,5-Dihydroxy-3-undecyl-1,4-benzoquinone potassium, 122485-09-0, Embelin potassium, potassium, 6-hydroxy-3,4-dioxo-5-undecylcyclohexa-1,5-dien-1-olate, 2,5-Dihydroxy-3-undecyl-2,5-cyclohexadiene-1,4-dione monopotassium salt, 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-undecyl-, monopotassium salt, DTXSID50924186, Potassium 6-hydroxy-3,4-dioxo-5-undecylcyclohexa-1,5-dien-1-olate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1C |
| Deep Smiles | CCCCCCCCCCCC=CO)C=CC=O)C6=O))))[O-].[K+] |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1O |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | potassium, 6-hydroxy-3,4-dioxo-5-undecylcyclohexa-1,5-dien-1-olate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H25KO4 |
| Scaffold Graph Node Bond Level | O=C1C=CC=CC1=O |
| Inchi Key | JTDBRMZIXLDYMK-UHFFFAOYSA-M |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | potassium embelate |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C(O)C([O-])=CC(=O)C1=O, [K+] |
| Compound Name | 2,5-Dihydroxy-3-undecyl-1,4-benzoquinone potassium |
| Exact Mass | 332.139 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.139 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.5 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H26O4.K/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21, /h12,18,20H,2-11H2,1H3, /q, +1/p-1 |
| Smiles | CCCCCCCCCCCC1=C(C(=CC(=O)C1=O)[O-])O.[K+] |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Embelia Ribes (Plant) Rel Props:Reference:ISBN:9788171360536