Ethyl 4-acetoxybutanoate
PubChem CID: 4340980
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| Compound Synonyms | ETHYL 4-ACETOXYBUTANOATE, 25560-91-2, Ethyl 4-acetyloxybutanoate, Ethyl 4-Acetoxybutyrate, 4-Acetoxybutyric Acid Ethyl Ester, Ethyl 4-(Acetyloxy)butyrate, ethyl 4-(acetyloxy)butanoate, Ethyl acetoxy butanoate, Butanoic acid,4-(acetyloxy)-, ethyl ester, R622BPD8K6, Butyric acid, 4-hydroxy-, ethyl ester, acetate, UNII-R622BPD8K6, 4-(Acetyloxy)butanoic Acid Ethyl Ester, SCHEMBL1594363, DTXSID50402111, AKOS006282367, FE23002, DB-046728, Butanoic acid, 4-(acetyloxy)-, ethyl ester, 4-(Acetyloxy)butanoic acid ethyl ester, 4-Acetoxybutyric acid ethyl ester, Ethyl 4-(acetyloxy)butyrate |
|---|---|
| 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 | CCOC=O)CCCOC=O)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 4-acetyloxybutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O4 |
| Inchi Key | KMPQIYXXLIFPKA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | ethyl 4-acetoxybutanoate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Ethyl 4-acetoxybutanoate |
| Exact Mass | 174.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 174.19 |
| 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/C8H14O4/c1-3-11-8(10)5-4-6-12-7(2)9/h3-6H2,1-2H3 |
| Smiles | CCOC(=O)CCCOC(=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 Vasconcellea Pubescens (Plant) Rel Props:Reference:ISBN:9788185042138