2,4,6-Heptanetrione
PubChem CID: 12285
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2,4,6-HEPTANETRIONE, heptane-2,4,6-trione, Diacetylacetone, 626-53-9, 1,3-Diacetylacetone, BRN 0636115, UNII-A95Z6Y7NCX, A95Z6Y7NCX, 2,4,6-Heptatrione, 2-Propanone, 1,3-diacetyl-, DTXSID60211650, 4-01-00-03783 (Beilstein Handbook Reference), SCHEMBL235434, DTXCID90134141, AKOS000276814, Q27273796 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | O=CCC=O)C)))CC=O)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 152.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptane-2,4,6-trione |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H10O3 |
| Inchi Key | CTHCTLCNUREAJV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2,4,6-heptanetrione |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2,4,6-Heptanetrione |
| Exact Mass | 142.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 142.15 |
| 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/C7H10O3/c1-5(8)3-7(10)4-6(2)9/h3-4H2,1-2H3 |
| Smiles | CC(=O)CC(=O)CC(=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 Vanilla Planifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279