2,4-Heptadecanedione
PubChem CID: 116363
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| Compound Synonyms | 2,4-Heptadecanedione, Heptadecane-2,4-dione, 64042-18-8, 2,4-Heptadecadione, Myristoylacetone, Tetradecanoylacetone, 2,4-Heptadecanedione #, SCHEMBL6295743, DTXSID4073590, CHEBI:171737, VZRNDOSIHXJXCH-UHFFFAOYSA-N |
|---|---|
| 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 | CCCCCCCCCCCCCC=O)CC=O)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of Ruta graveolens (rue). 2,4-Heptadecanedione is found in herbs and spices. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 233.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptadecane-2,4-dione |
| Class | Carbonyl compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 6.1 |
| Superclass | Organooxygen compounds |
| Subclass | 1,3-dicarbonyl compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H32O2 |
| Inchi Key | VZRNDOSIHXJXCH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 14.0 |
| State | Solid |
| Synonyms | 2,4-Heptadecadione, Heptadecane-2,4-dione, Myristoylacetone, Tetradecanoylacetone, heptadecane-2,4-dione |
| Substituent Name | 1,3-diketone, Ketone, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2,4-Heptadecanedione |
| Kingdom | Organic compounds |
| Exact Mass | 268.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 268.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16(2)18/h3-15H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCC(=O)CC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Beta-diketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Reference:ISBN:9788185042084