| Canonical Smiles | CC1=CC(=CC(=C1O)C(=O)O)C=O |
|---|---|
| IUPAC Name | 5-formyl-2-hydroxy-3-methylbenzoic acid |
| InChIKey | AAOLKUONXGOAGA-UHFFFAOYSA-N |
| INCHI | 1S/C9H8O4/c1-5-2-6(4-10)3-7(8(5)11)9(12)13/h2-4,11H,1H3,(H,12,13) |
| Molecular Weight | 180.16 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Hydroxybenzoic acid derivatives - Salicylic acid and derivatives |
| Direct Parent | Salicylic acids |
| Alternative Parents | Hydroxybenzaldehydes Benzoic acids Ortho cresols Benzoyl derivatives Toluenes Vinylogous acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Salicylic acid - Benzoic acid - Hydroxybenzaldehyde - Benzaldehyde - Benzoyl - O-cresol - Toluene - Phenol - Aryl-aldehyde - Vinylogous acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Aldehyde - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. |
| External Descriptors | Not available |
| Molecular Weight | 180.160 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 180.042 Da |
| Monoisotopic Mass | 180.042 Da |
| Topological Polar Surface Area | 74.600 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 214.000 |
| 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 |
