| Canonical Smiles | CC(C)(C)OC(=O)CC(=O)C(F)(F)F |
|---|---|
| IUPAC Name | tert-butyl 4,4,4-trifluoro-3-oxobutanoate |
| InChIKey | DRDDHIGPIFREMI-UHFFFAOYSA-N |
| INCHI | 1S/C8H11F3O3/c1-7(2,3)14-6(13)4-5(12)8(9,10)11/h4H2,1-3H3 |
| Molecular Weight | 212.170 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Beta-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Beta-keto acids and derivatives |
| Alternative Parents | Fatty acid esters 1,3-dicarbonyl compounds Alpha-haloketones Carboxylic acid esters Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Beta-keto acid - Fatty acid ester - Fatty acyl - 1,3-dicarbonyl compound - Alpha-haloketone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl fluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Organohalogen compound - Organofluoride - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. |
| External Descriptors | Not available |
| Molecular Weight | 212.170 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 212.066 Da |
| Monoisotopic Mass | 212.066 Da |
| Topological Polar Surface Area | 43.400 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 237.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
