| Canonical Smiles | CC1=C(OC(=C1)CO)C(=O)O |
|---|---|
| IUPAC Name | 5-(hydroxymethyl)-3-methylfuran-2-carboxylic acid |
| InChIKey | NPZFNBLPFJDMMA-UHFFFAOYSA-N |
| INCHI | 1S/C7H8O4/c1-4-2-5(3-8)11-6(4)7(9)10/h2,8H,3H2,1H3,(H,9,10) |
| Isomeric SMILES | CC1=C(OC(=C1)CO)C(=O)O |
| PubChem CID | 43620833 |
| Molecular Weight | 156.13 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Furans |
| Subclass | Furoic acid and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Furoic acids |
| Alternative Parents | Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Furoic acid - Heteroaromatic compound - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom. |
| External Descriptors | Not available |
| Molecular Weight | 156.140 g/mol |
|---|---|
| XLogP3 | 0.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 156.042 Da |
| Monoisotopic Mass | 156.042 Da |
| Topological Polar Surface Area | 70.700 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 157.000 |
| 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 |
