5-ethyl-2(5H)-furanone
PubChem CID: 16997
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 5-Ethyl-2(5H)-furanone, 2407-43-4, 5-Ethylfuran-2(5H)-one, 2-Hexen-4-olide, 2-ethyl-2H-furan-5-one, 2(5H)-FURANONE, 5-ETHYL-, 5-ethyl-2,5-dihydrofuran-2-one, 2-Hexen-1,4-lactone, 4-Hydroxyhex-2-enoic acid lactone, EINECS 219-304-1, UNII-285X4S123E, 4-Hydroxy-2-hexenoic acid lactone, 285X4S123E, 5-Ethyl-(5H)-furan-2-one, DTXSID60862924, 5-ETHYL-2(5H)-FURANONE, (+/-)-, 2-HEXENOIC ACID, 4-HYDROXY-, .GAMMA.-LACTONE, 2-ethyl-2H-uran-5-one, 2(5H)-Furanone,5-ethyl, SCHEMBL981332, DTXCID50811623, CHEBI:176777, CAA40743, NS00048001, EN300-178238, 2-HEXENOIC ACID, 4-HYDROXY-, GAMMA-LACTONE, Q27254271 |
|---|---|
| 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 | CCCOC=O)C=C5 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Dihydrofurans |
| Description | 2-Hexen-4-olide is a member of the class of compounds known as butenolides. Butenolides are dihydrofurans with a carbonyl group at the C2 carbon atom. 2-hexen-4-olide is soluble (in water) and a very weakly acidic compound (based on its pKa). 2-hexen-4-olide is a spice tasting compound found in red raspberry, which makes 2-hexen-4-olide a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 126.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethyl-2H-furan-5-one |
| Class | Dihydrofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Furanones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCO1 |
| Inchi Key | GOUILHYTHSOMQJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-Hexen-1,4-lactone, 4-Hydroxy-2-hexenoic acid gamma-lactone, 4-Hydroxy-2-hexenoic acid lactone, 4-Hydroxyhex-2-enoic acid lactone, 5-Ethyl-(5H)-furan-2-one, 5-Ethyl-2(5H)-furanone, 5-Ethyl-5H-furan-2-one, 5-Ethylfuran-2(5H)-one, 5-ethyl-2(5h)-furanone |
| Esol Class | Very soluble |
| Functional Groups | O=C1C=CCO1 |
| Compound Name | 5-ethyl-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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H8O2/c1-2-5-3-4-6(7)8-5/h3-5H,2H2,1H3 |
| Smiles | CCC1C=CC(=O)O1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Butenolides |
- 1. Outgoing r'ship
FOUND_INto/from Carya Illinoinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700023 - 2. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.985734 - 3. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700023 - 4. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1363 - 5. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699486 - 6. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:fooddb_chem_all