2,5-Dihydroxy-3-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione
PubChem CID: 290489
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| Compound Synonyms | 22220-44-6, 2,5-dihydroxy-3-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione, DTXSID10302820, NSC154023, DTXCID60253954, NSC-154023, 2,5-dihydroxy-3-methyl-6-n-nonyl-1,4-benzoquinone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)CC1 |
| Np Classifier Class | Benzoquinones |
| Deep Smiles | CCCCCCCCCC=CO)C=O)C=CC6=O))O))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC(O)CC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dihydroxy-3-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H24O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C=C1 |
| Inchi Key | STCQCMDMLGSSTG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | bhogatin |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C(O)C(=O)C(C)=C(O)C1=O |
| Compound Name | 2,5-Dihydroxy-3-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione |
| Exact Mass | 280.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 280.36 |
| 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/C16H24O4/c1-3-4-5-6-7-8-9-10-12-15(19)13(17)11(2)14(18)16(12)20/h17,20H,3-10H2,1-2H3 |
| Smiles | CCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)C)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Madhuca Longifolia (Plant) Rel Props:Reference:ISBN:9788185042053