| Canonical Smiles | C1=CC=C(C(=C1)C(=O)O)OC(=O)CCC(=O)OC2=CC=CC=C2C(=O)O |
|---|---|
| IUPAC Name | 2-[4-(2-carboxyphenoxy)-4-oxobutanoyl]oxybenzoic acid |
| InChIKey | PREOBXYMXLETCA-UHFFFAOYSA-N |
| INCHI | 1S/C18H14O8/c19-15(25-13-7-3-1-5-11(13)17(21)22)9-10-16(20)26-14-8-4-2-6-12(14)18(23)24/h1-8H,9-10H2,(H,21,22)(H,23,24) |
| Isomeric SMILES | C1=CC=C(C(=C1)C(=O)O)OC(=O)CCC(=O)OC2=CC=CC=C2C(=O)O |
| PubChem CID | 65042 |
| Molecular Weight | 358.3 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Tetracarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetracarboxylic acids and derivatives |
| Alternative Parents | Acylsalicylic acids Phenol esters Benzoic acids Phenoxy compounds Benzoyl derivatives Fatty acid esters Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Tetracarboxylic acid or derivatives - Acylsalicylic acid or derivatives - Acylsalicylic acid - Phenol ester - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Carboxylic acid ester - Carboxylic acid - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
| External Descriptors | Not available |
| Molecular Weight | 358.300 g/mol |
|---|---|
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 9 |
| Exact Mass | 358.069 Da |
| Monoisotopic Mass | 358.069 Da |
| Topological Polar Surface Area | 127.000 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 495.000 |
| 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 |
