| Canonical Smiles | CCC1=CC=C(C=C1)C2CC(=O)CC(=O)C2 |
|---|---|
| IUPAC Name | 5-(4-ethylphenyl)cyclohexane-1,3-dione |
| InChIKey | UWYXYUUAKSBXRP-UHFFFAOYSA-N |
| INCHI | 1S/C14H16O2/c1-2-10-3-5-11(6-4-10)12-7-13(15)9-14(16)8-12/h3-6,12H,2,7-9H2,1H3 |
| Isomeric SMILES | CCC1=CC=C(C=C1)C2CC(=O)CC(=O)C2 |
| Alternate CAS | 1255147-00-2 |
| PubChem CID | 51342237 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | 1,3-dicarbonyl compounds |
| Direct Parent | Beta-diketones |
| Alternative Parents | Benzene and substituted derivatives Cyclic ketones Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 1,3-diketone - Benzenoid - Monocyclic benzene moiety - Cyclic ketone - Ketone - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. |
| External Descriptors | Not available |
| Molecular Weight | 216.270 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 216.115 Da |
| Monoisotopic Mass | 216.115 Da |
| Topological Polar Surface Area | 34.100 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 258.000 |
| 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 |
