| Canonical Smiles | CC1(OC(=O)C(=CC2=CC=C(C=C2)OC)C(=O)O1)C |
|---|---|
| IUPAC Name | 5-[(4-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione |
| InChIKey | XVQBJKRSEOLQER-UHFFFAOYSA-N |
| INCHI | 1S/C14H14O5/c1-14(2)18-12(15)11(13(16)19-14)8-9-4-6-10(17-3)7-5-9/h4-8H,1-3H3 |
| Isomeric SMILES | CC1(OC(=O)C(=CC2=CC=C(C=C2)OC)C(=O)O1)C |
| PubChem CID | 367157 |
| Molecular Weight | 262.26 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Anisoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anisoles |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Ketals Alkyl aryl ethers Dicarboxylic acids and derivatives 1,3-dioxanes Enoate esters Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Ketal - Meta-dioxane - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Lactone - Carboxylic acid ester - Ether - Carboxylic acid derivative - Acetal - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
| External Descriptors | Not available |
| Molecular Weight | 262.260 g/mol |
|---|---|
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 262.084 Da |
| Monoisotopic Mass | 262.084 Da |
| Topological Polar Surface Area | 61.800 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 380.000 |
| 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 |
