2-Cyclohexen-1-one
PubChem CID: 13594
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| Compound Synonyms | 2-CYCLOHEXEN-1-ONE, Cyclohex-2-enone, Cyclohex-2-en-1-one, 930-68-7, 2-Cyclohexenone, Cyclohexenone, 3-Oxocyclohexene, 1-Cyclohexen-3-one, cyclohexen-3-one, Cyclohexen-1-one, 2-Cyclohexene-1-one, Cyclohexen-2-one, MFCD00001577, 25512-62-3, CHEBI:15977, DTXSID1024881, NSC-59710, 445160R1U6, 2-Cyclohexenone-1, EINECS 213-223-5, NSC 59710, BRN 1280477, 2-Cyclohexeneone, UNII-445160R1U6, 1-Cyclohexen-3-one, 2-Cyclohexenone, 3-Oxocyclohexene, Cyclohexen-3-one, Cyclohexenone, NSC 59710, A2Q, Cyclohexenone, 18, 2-cyclohexane-1-one, WLN: L6V BUTJ, Epitope ID:141515, 4-07-00-00124 (Beilstein Handbook Reference), MLS001065611, DTXCID804881, CHEMBL1439332, FEMA NO. 4517, CYCLOHEXENE-1-ONE, 2-, 2-Cyclohexen-1-one, >=95%, BDBM217391, HMS3039A04, NSC59710, Tox21_200008, STL141084, AKOS004909928, NCGC00091479-01, NCGC00091479-02, NCGC00257562-01, CAS-930-68-7, SMR000568463, DB-057364, NS00020456, EN300-29848, C02395, Q209370, F0001-2243, Z295197140, 2-Cyclohexen-1-one, produced by BASF, >=98.0% (GC), InChI=1/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Deep Smiles | O=CCCCC=C6 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Flavouring compound [Flavornet] |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | cyclohex-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Inchi Key | FWFSEYBSWVRWGL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2-cyclohexen-1-one, 2-cyclohexenone, cyclohex-2-en-1-one |
| Esol Class | Very soluble |
| Functional Groups | CC=CC(C)=O |
| Compound Name | 2-Cyclohexen-1-one |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2 |
| Smiles | C1CC=CC(=O)C1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
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FOUND_INto/from Citrus Medica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697965 - 2. Outgoing r'ship
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