5,5-Dimethyl-2(5H)-furanone
PubChem CID: 29909
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| Compound Synonyms | 5,5-Dimethyl-2(5H)-furanone, 2(5H)-Furanone, 5,5-dimethyl-, 20019-64-1, 5,5-dimethylfuran-2-one, 4,4-Dimethyl-2-butenolide, 5,5-Dimethylfuran-2(5H)-one, 4,4-Dimethyl-2-buten-4-olide, 4,4-Dimethylbut-2-enolide, 5,5-Dimethylbut-3-enolide, UNII-0HJB56V40L, 0HJB56V40L, 5,5-DIMETHYL-2-FURANONE, 4,4-Dimethylcrotonolactone, DTXSID90173833, 5,5-dimethyl-2,5-dihydrofuran-2-one, 4,4-DIMETHYLBUT-2-EN-4-OLIDE, 2,2-DIMETHYL-5-OXO-2,5-DIHYDROFURAN, 4-HYDROXY-4-METHYL-2-PENTENOIC ACID LACTONE, 2-PENTENOIC ACID, 4-HYDROXY-4-METHYL-, .GAMMA.-LACTONE, dimethyl-2(5h)-furanone, 5,5-dimethyluran-2-one, SCHEMBL3834814, DTXCID8096324, CHEBI:173379, Q27236787, 2-PENTENOIC ACID, 4-HYDROXY-4-METHYL-, GAMMA-LACTONE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | O=CC=CCO5)C)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Dihydrofurans |
| Description | Aroma component of hop extract, and of lavender, sagebrush, narcissus and salmon oils. 5,5-Dimethyl-2(5H)-furanone is found in fishes and herbs and spices. |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,5-dimethylfuran-2-one |
| Class | Dihydrofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Furanones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCO1 |
| Inchi Key | YNKQMZRTPPVLLL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2(5H)-Furanone, 5,5-dimethyl-, 4,4-Dimethyl-2-buten-4-olide, 4,4-Dimethyl-2-butenolide, 4,4-Dimethylbut-2-enolide, 5,5-dimethyl-2-furanone, 5,5-Dimethylbut-3-enolide, 5,5-Dimethylfuran-2(5H)-one, 5,5-Dimethyl-2-furanone, 5,5-dimethyl-2(5h)furanone |
| Esol Class | Very soluble |
| Functional Groups | O=C1C=CCO1 |
| Compound Name | 5,5-Dimethyl-2(5H)-furanone |
| Kingdom | Organic compounds |
| Exact Mass | 112.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 112.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H8O2/c1-6(2)4-3-5(7)8-6/h3-4H,1-2H3 |
| Smiles | CC1(C=CC(=O)O1)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Butenolides |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3291