1-(5-Methyl-2-furanyl)-1,2-propanedione
PubChem CID: 70968
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| Compound Synonyms | 1-(5-Methyl-2-furanyl)-1,2-propanedione, 1-(5-Methyl-2-furyl)propane-1,2-dione, 1197-20-2, 1-(5-methylfuran-2-yl)propane-1,2-dione, EINECS 214-820-3, UNII-1R75B93FCI, 1R75B93FCI, 1-(5-methyl-2-furyI)-1,2-propanedione, 1,2-Propanedione, 1-(5-methyl-2-furanyl)-, DTXSID10152549, 1,2-PROPANEDIONE, 1-(5-METHYL-2-FURYL)-, DTXCID3075040, SCHEMBL11539386, CHEBI:173649, 1-(5-methyluran-2-yl)propane-1,2-dione, NS00023875, Q27252790 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Furans |
| Deep Smiles | Ccccco5)C=O)C=O)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Minor constituent of coffee aroma. 1-(5-Methyl-2-furanyl)-1,2-propanedione is found in coffee and coffee products. |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 186.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(5-methylfuran-2-yl)propane-1,2-dione |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O3 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | CSILYJHAPLAXTQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1-(5-methyl-2-furyI)-1,2-propanedione, 1-(5-Methyl-2-furyl)propane-1,2-dione, 1-(5-Methyl-2-furyi)-1,2-propanedione, 1-(5-methyl-2-furyl)-propane-1,2-dione, 1-(5-methyl-2-furyl)-propoane-1,2-dione, propane-1,2-dione, 1-(5-methyl-2-furyl) |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)C(C)=O, coc |
| Compound Name | 1-(5-Methyl-2-furanyl)-1,2-propanedione |
| Kingdom | Organic compounds |
| Exact Mass | 152.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 152.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H8O3/c1-5-3-4-7(11-5)8(10)6(2)9/h3-4H,1-2H3 |
| Smiles | CC1=CC=C(O1)C(=O)C(=O)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryl ketones |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279