2-Ethylfuran
PubChem CID: 18554
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| Compound Synonyms | 2-Ethylfuran, 3208-16-0, Furan, 2-ethyl-, alpha-Ethylfuran, 2-Ethyloxole, 2-ETHYL FURAN, 2-Ethyl furane, FEMA No. 3673, CCRIS 4387, Furan, .alpha.-ethyl-, 2-ethyl-furan, EINECS 221-714-0, UNII-T8O6J71T9O, T8O6J71T9O, FEMA 3673, MFCD00003259, .ALPHA.-ETHYLFURAN, 2-ETHYLFURAN [FHFI], DTXSID7062906, CHEBI:141565, 2-Ethylfuran, a-Ethylfuran, Furan, 2-ethyl-, alpha-Ethyl-Furan, Furan, alpha-ethyl-, 2-Ethylfuran, 97%, 2-Ethylfuran, >=99%, CHEMBL2269084, DTXCID6038451, 2-Ethylfuran, analytical standard, GEO-01350, AKOS005254497, CS-W013731, SB60988, 2-Ethylfuran 100 microg/mL in Acetonitrile, E0454, NS00022047, EN300-51262, S10154, Q17989420, Z640169748, 221-714-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 13.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Furans |
| Deep Smiles | CCcccco5 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Constituent of numerous plant subspecies and cooked foods e.g. chicken, beef, pork liver, coffee, tea, roasted filbert, soybean, rice, oats etc. Flavouring ingredient. 2-Ethylfuran is found in many foods, some of which are roselle, tea, kohlrabi, and sweet basil. |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 52.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethylfuran |
| Prediction Hob | 1.0 |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HLPIHRDZBHXTFJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.955 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.269 |
| Synonyms | 2-ETHYL FURAN, 2-Ethyl furane, 2-Ethyl-furan, 2-Ethyloxole, alpha-Ethyl-furan, Alpha-ethylfuran, FEMA 3673, Furan, &alpha, -ethyl-, Furan, 2-ethyl-, alpha-Ethylfuran, a-Ethylfuran, Α-ethylfuran, 2-ETHYL furan, 2-Ethylfuran, 2-ethyl furan, 2-ethyl-furan, 2-ethylfura, 2-ethylfuran |
| Esol Class | Soluble |
| Functional Groups | coc |
| Compound Name | 2-Ethylfuran |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 96.0575 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 96.0575 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 96.13 |
| 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 |
| Esol | -2.4105712285714285 |
| Inchi | InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3 |
| Smiles | CCC1=CC=CO1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Heteroaromatic compounds |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaries (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Boswellia Sacra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700833 - 4. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205 - 6. Outgoing r'ship
FOUND_INto/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cyperus Articulatus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813288 - 9. Outgoing r'ship
FOUND_INto/from Cyperus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813288 - 10. Outgoing r'ship
FOUND_INto/from Gossypium Herbaceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Hibiscus Sabdariffa (Plant) Rel Props:Source_db:fooddb_chem_all - 14. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477 - 15. Outgoing r'ship
FOUND_INto/from Lansium Parasiticum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090608 - 16. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all - 17. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699820 - 19. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all - 20. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:fooddb_chem_all - 21. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Persicaria Hydropiper (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1363 - 23. Outgoing r'ship
FOUND_INto/from Rhus Coriaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080408 - 24. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200009/10)15:5<329::aid-ffj920>3.0.co;2-o - 26. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698731 - 27. Outgoing r'ship
FOUND_INto/from Ziziphora Clinopodioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2005.10643447