| Canonical Smiles | CC(C#CC(=O)OC(C)(C)C)O |
|---|---|
| IUPAC Name | tert-butyl 4-hydroxypent-2-ynoate |
| InChIKey | RMRTUWJPAWOQDS-UHFFFAOYSA-N |
| INCHI | 1S/C9H14O3/c1-7(10)5-6-8(11)12-9(2,3)4/h7,10H,1-4H3 |
| Molecular Weight | 170.210 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | Ynoate esters Secondary alcohols Monocarboxylic acids and derivatives Haloacetylenes and derivatives Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Alpha,beta-unsaturated carboxylic ester - Ynoate ester - Secondary alcohol - Carboxylic acid ester - Haloacetylene or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
| External Descriptors | Not available |
| Molecular Weight | 170.210 g/mol |
|---|---|
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 170.094 Da |
| Monoisotopic Mass | 170.094 Da |
| Topological Polar Surface Area | 46.500 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 223.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
