Hept-6-en-2-one, 5-methyl
PubChem CID: 14140886
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| Compound Synonyms | 6-Hepten-2-one, 5-methyl- (9CI), 5-METHYLHEPT-6-EN-2-ONE, 114980-57-3, Hept-6-en-2-one, 5-methyl, PGDGAJMRMWVTTA-UHFFFAOYSA-N |
|---|---|
| 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 | CCC=C))CCC=O)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methylhept-6-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O |
| Inchi Key | PGDGAJMRMWVTTA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 5-methyl ,hept-6-ene-2-one, 5-methyl hept-6-en-2-one |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC(C)=O |
| Compound Name | Hept-6-en-2-one, 5-methyl |
| Exact Mass | 126.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 126.2 |
| 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/C8H14O/c1-4-7(2)5-6-8(3)9/h4,7H,1,5-6H2,2-3H3 |
| Smiles | CC(CCC(=O)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 Lippia Alba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1486232