Butyl oxoacetate
PubChem CID: 80521
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| Compound Synonyms | Butyl glyoxylate, butyl 2-oxoacetate, 6295-06-3, Butyl oxoacetate, Butyl glyoxalate, N-Butyl glyoxylate, Acetic acid, oxo-, butyl ester, Glyoxylic acid, butyl ester, AH46A7531R, Acetic acid, 2-oxo-, butyl ester, NSC-11793, DTXSID0064208, EINECS 228-561-9, NSC 11793, AI3-19936, n-butyl glyoxalate, 1-butyl glyoxylate, glyoxylic acid butyl ester, Glyoxalic acid butyl ester, SCHEMBL195396, UNII-AH46A7531R, Acetic acid, oxo, butyl ester, Acetic acid, 2oxo, butyl ester, DTXCID6043595, NSC11793, AKOS006273499, DA-04223, NS00043886, 228-561-9 |
|---|---|
| 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 | CCCCOC=O)C=O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 98.5 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butyl 2-oxoacetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O3 |
| Inchi Key | NRYDRJHYTRBBEA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | butyl glyoxylate |
| Esol Class | Very soluble |
| Functional Groups | COC(=O)C=O |
| Compound Name | Butyl oxoacetate |
| Exact Mass | 130.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 130.139 |
| 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/C6H10O3/c1-2-3-4-9-6(8)5-7/h5H,2-4H2,1H3 |
| Smiles | CCCCOC(=O)C=O |
| 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 Elaeagnus Rhamnoides (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22888528