3-Ethyl-1,2-cyclopentanedione
PubChem CID: 62752
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| Compound Synonyms | 21835-01-8, 3-ETHYL-2-HYDROXY-2-CYCLOPENTEN-1-ONE, 3-Ethyl-2-hydroxycyclopent-2-en-1-one, 2-Cyclopenten-1-one, 3-ethyl-2-hydroxy-, 3-Ethyl-2-hydroxycyclopent-2-enone, 2-Hydroxy-3-ethyl-2-cyclopenten-1-one, FEMA No. 3152, 3-Ethyl-2-cyclopenten-2-ol-1-one, Ethylcyclotene, ETHYLCYCLOPENTENOLONE, 3-ETHYL-1,2-CYCLOPENTANEDIONE, XH8EA788C9, 2-Hydroxy-3-ethyl-2-cyclopentene-1-one, 3-Ethyl-2-hydroxy-2-cyclopentenone, EINECS 244-606-5, MFCD00012391, DTXSID0044232, 2-hydroxy-3-ethyl-2-cyclopentenone, Enol-3-Ethyl-1,2-cyclopentanedione, 2-Cyclopenten-1-one, 2-hydroxy-3-ethyl, 3-ETHYL-2-HYDROXY-2-CYCLOPENTEN-1-ONE [FHFI], UNII-XH8EA788C9, SCHEMBL1171891, DTXCID8024232, DTXCID50209889, CHEBI:184311, WAA83501, AKOS009031448, AS-64041, Ethylcyclopentenolone, natural, 97%, FG, SY053179, DB-045709, E0792, NS00021859, EN300-34056, D90570, Q27293841, 244-606-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Deep Smiles | CCC=CO)C=O)CC5 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethyl-2-hydroxycyclopent-2-en-1-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.7 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H10O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHWFWLUAUPZUCP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.92 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 0.951 |
| Synonyms | 2-Cyclopenten-1-one, 2-hydroxy-3-ethyl, 2-Hydroxy-3-ethyl-2-cyclopenten-1-one, 2-Hydroxy-3-ethyl-2-cyclopentene-1-one, 3-Ethyl-2-cyclopenten-2-ol-1-one, 3-Ethyl-2-hydroxy-2-cyclopenten-1-one, 3-Ethyl-2-hydroxy-2-cyclopentenone, 3-Ethyl-2-hydroxycyclopent-2-en-1-one, 2-cyclopenten-1-one,3-ethyl-2-hydroxy- |
| Esol Class | Very soluble |
| Functional Groups | CC1=C(O)C(=O)CC1 |
| Compound Name | 3-Ethyl-1,2-cyclopentanedione |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 126.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 126.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.0223609999999999 |
| Inchi | InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h9H,2-4H2,1H3 |
| Smiles | CCC1=C(C(=O)CC1)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cyclic ketones |
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