Methyl 4-oxohexanoate
PubChem CID: 546293
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| Compound Synonyms | Methyl 4-oxohexanoate, 2955-62-6, Hexanoic acid, 4-oxo-, methyl ester, Methyl homolevulinate, DTXSID70338089, MFCD00069010, methyl 4-oxo-hexanoate, SCHEMBL765093, 4-oxo-hexanoic acid methyl ester, DTXCID00289176, AKOS010909587, AS-62083, DA-19978, SY270772, D92982 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCC=O)CCC=O)OC |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Keto acids and derivatives |
| Classyfire Subclass | Gamma-keto acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 129.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-oxohexanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O3 |
| Inchi Key | FOGHPENQGFYWSI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | methyl 4-oxohexanoate |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, COC(C)=O |
| Compound Name | Methyl 4-oxohexanoate |
| Exact Mass | 144.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 144.17 |
| 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/C7H12O3/c1-3-6(8)4-5-7(9)10-2/h3-5H2,1-2H3 |
| Smiles | CCC(=O)CCC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Cyphomandra Betacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100603