| Canonical Smiles | CC1(COC(OC1)CCCCC(=O)C2=CC=CC=C2)C |
|---|---|
| IUPAC Name | 5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-phenylpentan-1-one |
| InChIKey | JOCQUPARSLWUJU-UHFFFAOYSA-N |
| INCHI | 1S/C17H24O3/c1-17(2)12-19-16(20-13-17)11-7-6-10-15(18)14-8-4-3-5-9-14/h3-5,8-9,16H,6-7,10-13H2,1-2H3 |
| Isomeric SMILES | CC1(COC(OC1)CCCCC(=O)C2=CC=CC=C2)C |
| PubChem CID | 24727800 |
| Molecular Weight | 276.376 |
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 | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Butyrophenones Benzoyl derivatives Aryl alkyl ketones 1,3-dioxanes Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Aldehydes |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alkyl-phenylketone - Butyrophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Meta-dioxane - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxide - Hydrocarbon derivative - Aldehyde - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 276.400 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Exact Mass | 276.173 Da |
| Monoisotopic Mass | 276.173 Da |
| Topological Polar Surface Area | 35.500 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 295.000 |
| 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 |
