| Canonical Smiles | CCOC1=CC=CC=C1C(=O)CCCCC2OCC(CO2)(C)C |
|---|---|
| IUPAC Name | 5-(5,5-dimethyl-1,3-dioxan-2-yl)-1-(2-ethoxyphenyl)pentan-1-one |
| InChIKey | UKJNKIHKNANWTN-UHFFFAOYSA-N |
| INCHI | 1S/C19H28O4/c1-4-21-17-11-7-5-9-15(17)16(20)10-6-8-12-18-22-13-19(2,3)14-23-18/h5,7,9,11,18H,4,6,8,10,12-14H2,1-3H3 |
| Isomeric SMILES | CCOC1=CC=CC=C1C(=O)CCCCC2OCC(CO2)(C)C |
| PubChem CID | 24727903 |
| Molecular Weight | 320.429 |
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 Phenoxy compounds Phenol ethers Benzoyl derivatives Aryl alkyl ketones Alkyl aryl ethers 1,3-dioxanes Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Aldehydes |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alkyl-phenylketone - Butyrophenone - Phenoxy compound - Benzoyl - Aryl alkyl ketone - Phenol ether - Alkyl aryl ether - Meta-dioxane - Monocyclic benzene moiety - Benzenoid - Acetal - Oxacycle - Organoheterocyclic compound - Ether - Organic oxide - Aldehyde - Hydrocarbon derivative - 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 | 320.400 g/mol |
|---|---|
| XLogP3 | 3.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 8 |
| Exact Mass | 320.199 Da |
| Monoisotopic Mass | 320.199 Da |
| Topological Polar Surface Area | 44.800 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 356.000 |
| 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 |
