| Canonical Smiles | CC1=C(C=C(C=C1)C(=O)CCCC(=O)O)C |
|---|---|
| IUPAC Name | 5-(3,4-dimethylphenyl)-5-oxopentanoic acid |
| InChIKey | PYNCEAUAQBMUKU-UHFFFAOYSA-N |
| INCHI | 1S/C13H16O3/c1-9-6-7-11(8-10(9)2)12(14)4-3-5-13(15)16/h6-8H,3-5H2,1-2H3,(H,15,16) |
| Isomeric SMILES | CC1=C(C=C(C=C1)C(=O)CCCC(=O)O)C |
| PubChem CID | 344514 |
| Molecular Weight | 220.268 |
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 o-Xylenes Medium-chain fatty acids Benzoyl derivatives Aryl alkyl ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Butyrophenone - O-xylene - Xylene - Benzoyl - Aryl alkyl ketone - Medium-chain fatty acid - Monocyclic benzene moiety - Fatty acyl - Fatty acid - Benzenoid - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic 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 | 220.260 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Exact Mass | 220.11 Da |
| Monoisotopic Mass | 220.11 Da |
| Topological Polar Surface Area | 54.400 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 260.000 |
| 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 |
