4,6-Dimethyl-5-hepten-2-one
PubChem CID: 537122
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4,6-Dimethyl-5-hepten-2-one, 4,6-dimethylhept-5-en-2-one, 5-Hepten-2-one, 4,6-dimethyl-, 31162-48-8, DTXSID00336896, 4,6-dimethyl-5-heptene-2-on, SCHEMBL11448673, DTXCID90287984 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CC=O)CCC=CC)C)))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 141.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,6-dimethylhept-5-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O |
| Inchi Key | SUBNDNOQXVTHOF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 4,6-dimethylhept-5-en-2-one |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CC=C(C)C |
| Compound Name | 4,6-Dimethyl-5-hepten-2-one |
| Exact Mass | 140.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 140.22 |
| 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/C9H16O/c1-7(2)5-8(3)6-9(4)10/h5,8H,6H2,1-4H3 |
| Smiles | CC(CC(=O)C)C=C(C)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 Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1463