Methyl 4-oxooctanoate
PubChem CID: 10855959
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| Compound Synonyms | methyl 4-oxooctanoate, 4316-48-7, Octanoic acid, 4-oxo-, methyl ester, Methyl 4-oxooctanaoate, SCHEMBL6862564, 4-oxo-octanoic acid methyl ester, DTXSID40445996, PONRPCIHEGPNCW-UHFFFAOYSA-N, AKOS010909867 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxo fatty acids, Wax monoesters |
| Deep Smiles | CCCCC=O)CCC=O)OC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Keto acids and derivatives |
| Classyfire Subclass | Gamma-keto acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 152.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-oxooctanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16O3 |
| Inchi Key | PONRPCIHEGPNCW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | methyl 4-oxooctanaoate |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, COC(C)=O |
| Compound Name | Methyl 4-oxooctanoate |
| Exact Mass | 172.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 172.22 |
| 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/C9H16O3/c1-3-4-5-8(10)6-7-9(11)12-2/h3-7H2,1-2H3 |
| Smiles | CCCCC(=O)CCC(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates, Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248