| Canonical Smiles | CCCC(=O)C1=CC(=C(C=C1)OC)OC |
|---|---|
| IUPAC Name | 1-(3,4-dimethoxyphenyl)butan-1-one |
| InChIKey | VMDUYDPNEDZGBN-UHFFFAOYSA-N |
| INCHI | 1S/C12H16O3/c1-4-5-10(13)9-6-7-11(14-2)12(8-9)15-3/h6-8H,4-5H2,1-3H3 |
| Molecular Weight | 208.250 |
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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 Dimethoxybenzenes Phenoxy compounds Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Butyrophenone - Dimethoxybenzene - O-dimethoxybenzene - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Aryl alkyl ketone - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Ether - 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 | 208.250 g/mol |
|---|---|
| XLogP3 | 2.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Exact Mass | 208.11 Da |
| Monoisotopic Mass | 208.11 Da |
| Topological Polar Surface Area | 35.500 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 203.000 |
| 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 |
