2-Acetyl-5-Methylfuran
PubChem CID: 14514
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| Compound Synonyms | 2-ACETYL-5-METHYLFURAN, 1193-79-9, 1-(5-methylfuran-2-yl)ethanone, 5-Methyl-2-acetylfuran, Ethanone, 1-(5-methyl-2-furanyl)-, 1-(5-Methyl-2-furyl)ethanone, 5-Methyl-2-furylmethylketone, 1-(5-Methyl-2-furyl)ethan-1-one, 2-Methyl-5-acetylfuran, 1-(5-Methyl-2-furanyl)ethanone, 5-Acetyl-2-methylfuran, Methyl 5-methyl-2-furyl ketone, Furan, 2-acetyl-5-methyl-, 2-Acetyl-5-methyl-furan, Ketone, methyl 5-methyl-2-furyl, FEMA No. 3609, CHEBI:562752, EINECS 214-779-1, MFCD00003243, NSC 80404, UNII-IY49408H2O, BRN 0110853, 2-Acetyl, 5-mefuran, IY49408H2O, NSC-80404, 1-(5-methylfuran-2-yl)ethan-1-one, FEMA 3069, DTXSID70152409, 1-(5-Methyl-2-furanyl)-Ethanone, 5-17-09-00424 (Beilstein Handbook Reference), 1-(5-methyl-furan-2-yl)-ethanone, 2-ACETYL-5-METHYLFURAN [FHFI], 1-(5-Methyl-2-furanyl)ethanone, 9CI, Methyl (5-methyl-2-furyl) ketone, 8CI, 2-acetyl-5-methyl furan, NSC80404, 2-Acetyl 5-methylfuran, 2-acetyl 5-methyl furan, Epitope ID:136040, SCHEMBL183532, CHEMBL455506, 2-Acetyl-5-methylfuran, 98%, DTXCID2074900, 1-(5-Methyl-2-furyl) ethanone, 1-(5-Methyl-2-furyl)ethanone #, ALBB-002841, BBL027428, GEO-00034, STK502523, AKOS000119488, CS-W013529, FM00813, SB60892, 2-Acetyl-5-methylfuran, >=98%, FG, AC-23593, DS-17000, SY013987, DB-003537, 2-Acetyl-5-methylfuran, analytical standard, A0983, NS00020938, EN300-18886, Q18347448, Z94598638, F0001-0319, 2-Acetyl-5-methyl furan, 1-(5-Methyl-2-furyl)ethan-1-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.2 |
| 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 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from raisins, roasted onion, French fried potato, tomato, smoked fatty fish, cooked beef, fried cured pork, beer, spirits, black tea, wild rice, squid and coffee aroma. Organoleptic and flavouring agent. 2-Acetyl-5-methylfuran is found in many foods, some of which are tea, potato, alcoholic beverages, and cereals and cereal products. |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 120.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(5-methylfuran-2-yl)ethanone |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Superclass | Organooxygen compounds |
| Subclass | Ketones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H8O2 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KEFJLCGVTHRGAH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -1.294 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.627 |
| Synonyms | 1-(5-Methyl-2-furanyl)-ethanone, 1-(5-Methyl-2-furanyl)ethanone, 1-(5-Methyl-2-furanyl)ethanone, 9CI, 1-(5-Methyl-2-furyl)ethan-1-one, 1-(5-Methyl-2-furyl)ethanone, 1-(5-methylfuran-2-yl)ethanone, 2-Acetyl-5-methyl-furan, 2-Acetyl, 5-mefuran, 2-Methyl-5-acetylfuran, 5-Acetyl-2-methylfuran, 5-Methyl-2-acetylfuran, 5-Methyl-2-furylmethylketone, Ethanone, 1-(5-methyl-2-furanyl)-, FEMA 3069, Furan, 2-acetyl-5-methyl-, Ketone, methyl 5-methyl-2-furyl, Methyl (5-methyl-2-furyl) ketone, 8CI, Methyl 5-methyl-2-furyl ketone, 1-(5-Methyl-2-furanyl)ethanone, 9ci, 1-(5-Methylfuran-2-yl)ethanone, Methyl (5-methyl-2-furyl) ketone, 8ci, 2-acetyl-5-methyl-furan, 2-acetyl-5-methylfuran, furan, 2-acetyl-5-methyl |
| Substituent Name | Aryl alkyl ketone, Heteroaromatic compound, Furan, Oxacycle, Organoheterocyclic compound, Hydrocarbon derivative, Aromatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | cC(C)=O, coc |
| Compound Name | 2-Acetyl-5-Methylfuran |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 124.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 124.14 |
| 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 | -1.8367729111111109 |
| Inchi | InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3 |
| Smiles | CC1=CC=C(O1)C(=O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryl alkyl ketones |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Pallens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Boswellia Sacra (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700833 - 3. Outgoing r'ship
FOUND_INto/from Cinnamomum Kotoense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730030304 - 5. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776 - 7. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all