Ethyl DL-3-Acetoxybutyrate
PubChem CID: 537574
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| Compound Synonyms | ethyl 3-acetoxybutanoate, 27846-49-7, DL-3-Acetoxybutyric Acid Ethyl Ester, ethyl 3-acetyloxybutanoate, Ethyl DL-3-Acetoxybutyrate, Ethyl 3-(acetyloxy)butanoate, Butanoic acid, 3-(acetyloxy)-, ethyl ester, MFCD00059378, ethyl 3-acetoxybutyrate, SCHEMBL5083575, DTXSID60336958, A0831, CS-0450222, D88336, Butyric acid, 3-hydroxy-, ethyl ester, acetate, 672-726-1 |
|---|---|
| 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)CCOC=O)C)))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 164.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-acetyloxybutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O4 |
| Inchi Key | JFWYJXYRFBRWSH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | ethyl 3-acetoxybutyrate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Ethyl DL-3-Acetoxybutyrate |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H14O4/c1-4-11-8(10)5-6(2)12-7(3)9/h6H,4-5H2,1-3H3 |
| Smiles | CCOC(=O)CC(C)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 Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095 - 2. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933