| Canonical Smiles | CCC1=CC=C(C=C1)C2CCCC(=O)C2 |
|---|---|
| IUPAC Name | 3-(4-ethylphenyl)cyclohexan-1-one |
| InChIKey | NMQBHZDZDQVCOZ-UHFFFAOYSA-N |
| INCHI | 1S/C14H18O/c1-2-11-6-8-12(9-7-11)13-4-3-5-14(15)10-13/h6-9,13H,2-5,10H2,1H3 |
| Isomeric SMILES | CCC1=CC=C(C=C1)C2CCCC(=O)C2 |
| PubChem CID | 24723974 |
| Molecular Weight | 202.3 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | Cyclic ketones Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
| External Descriptors | Not available |
| Molecular Weight | 202.290 g/mol |
|---|---|
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Exact Mass | 202.136 Da |
| Monoisotopic Mass | 202.136 Da |
| Topological Polar Surface Area | 17.100 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 213.000 |
| 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 |
