2,5-Undecanedione
PubChem CID: 81489
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| Compound Synonyms | Undecane-2,5-dione, 2,5-undecanedione, 7018-92-0, 2-5-Undecanedione, EINECS 230-297-4, 2,5-undecadione, F8UB9Q3X7Y, SCHEMBL2138876, DTXSID50220458, ZHMCDZHVHDFSHO-UHFFFAOYSA-N, NS00044087 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCCC=O)CCC=O)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 161.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | undecane-2,5-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O2 |
| Inchi Key | ZHMCDZHVHDFSHO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 2,5-undecadione+ |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2,5-Undecanedione |
| Exact Mass | 184.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.27 |
| 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/C11H20O2/c1-3-4-5-6-7-11(13)9-8-10(2)12/h3-9H2,1-2H3 |
| Smiles | CCCCCCC(=O)CCC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.960277