5-Methylheptane-2,4-dione
PubChem CID: 15825654
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| Compound Synonyms | 5-methylheptane-2,4-dione, 40568-43-2, 2,4-Heptanedione, 5-methyl-, 5-methyl-2,4-heptanedione, DTXSID70578645, SCHEMBL410004, DTXCID90529412, MFCD22052571, F74581, EN300-1125829, 867-370-0 |
|---|---|
| Ghose Rule | False |
| 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 | CCCC=O)CC=O)C))))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 138.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methylheptane-2,4-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O2 |
| Inchi Key | VMPZHUZUESBODJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | heptane,2-4-dione, 5-methyl |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 5-Methylheptane-2,4-dione |
| Exact Mass | 142.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 142.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H14O2/c1-4-6(2)8(10)5-7(3)9/h6H,4-5H2,1-3H3 |
| Smiles | CCC(C)C(=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 Hypericum Perforatum (Plant) Rel Props:Reference:ISBN:9780896038776