4-Hydroxy-5-methylfuran-3-carboxylic acid
PubChem CID: 42614008
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| Compound Synonyms | 4-hydroxy-5-methylfuran-3-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | OC=O)ccocc5O))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Furans |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Furoic acid and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-5-methylfuran-3-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H6O4 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | FZNMBBPKZSTVOR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 4-hydroxy-5-methylfuran-3-carboxylic acid |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)O, cO, coc |
| Compound Name | 4-Hydroxy-5-methylfuran-3-carboxylic acid |
| Exact Mass | 142.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.027 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 142.11 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H6O4/c1-3-5(7)4(2-10-3)6(8)9/h2,7H,1H3,(H,8,9) |
| Smiles | CC1=C(C(=CO1)C(=O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20645804