2,4-Heptanedione, 6-methyl-
PubChem CID: 76354
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| Compound Synonyms | 6-Methyl-2,4-heptanedione, 3002-23-1, 6-Methylheptane-2,4-dione, 2,4-Heptanedione, 6-methyl-, Isovalerylacetone, 6-Methylheptan-2,4-dione, O97VUG08UB, NSC 94, NSC-94, EINECS 221-093-6, AI3-11696, DTXSID5062768, UNII-O97VUG08UB, NSC94, MFCD00008939, 6Methylheptane2,4dione, 2,4Heptanedione, 6methyl, 6-methyl-2,4-heptandione, SCHEMBL110123, DTXCID1038117, CHEBI:180305, LMFA12000040, STL185628, AKOS004115498, 6-Methyl-2,4-heptanedione, >=98%, AS-77990, DB-047690, CS-0095754, M0597, NS00020629, D91362, Q27285507 |
|---|---|
| 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 | 136.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methylheptane-2,4-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O2 |
| Inchi Key | IGMOYJSFRIASIE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | heptane, 2-4-dione,6-methyl |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 2,4-Heptanedione, 6-methyl- |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3 |
| Smiles | CC(C)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 Hypericum Perforatum (Plant) Rel Props:Reference:ISBN:9780896038776