Ethyl 3-(acetyloxy)octanoate
PubChem CID: 529296
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ethyl 3-acetoxyoctanoate, ethyl 3-acetyloxyoctanoate, 85554-66-1, Ethyl 3-(acetoxy)octanoate, EINECS 287-598-9, DTXSID90868914, ETHYL 3-(ACETYLOXY)OCTANOATE, ethyl3-acetoxyoctanoate, DTXCID60816967, NS00064936 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCOC=O)C)))CC=O)OCC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 213.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-acetyloxyoctanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O4 |
| Inchi Key | AYGKSMFCRAQKPK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | ethyl 3-acetoxyoctanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Ethyl 3-(acetyloxy)octanoate |
| Exact Mass | 230.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 230.3 |
| 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/C12H22O4/c1-4-6-7-8-11(16-10(3)13)9-12(14)15-5-2/h11H,4-9H2,1-3H3 |
| Smiles | CCCCCC(CC(=O)OCC)OC(=O)C |
| 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 Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933