Cyclotene
PubChem CID: 6660
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| Compound Synonyms | 80-71-7, Cyclotene, 2-Hydroxy-3-methylcyclopent-2-enone, Methyl cyclopentenolone, Corylon, Corylone, Maple lactone, Cycloten, 2-HYDROXY-3-METHYL-2-CYCLOPENTEN-1-ONE, 2-hydroxy-3-methylcyclopent-2-en-1-one, 2-Cyclopenten-1-one, 2-hydroxy-3-methyl-, 2-Hydroxy-3-methyl-2-cyclopentenone, Methylcyclopentenolone, Cyclotene (ordorant), 2-Hydroxy-1-methylcyclopenten-3-one, 3-Methyl-2-hydroxy-2-cyclopentenone, 3-Methylcyclopent-2-en-2-ol-1-one, CCRIS 2940, NSC 133445, EINECS 201-303-2, 3-methyl-2-cyclopenten-2-ol-1-one, 3-Methyl-2-cyclopentene-2-ol-1-one, EPA Pesticide Chemical Code 004049, BRN 2039308, AI3-36598, NSC-133445, DTXSID4035128, METHYLCYCLOPENTENOLONE [FHFI], METHYL CYCLOPENTENOLONE [FCC], 627E92X64B, 2-hydroxy-3-methyl-cyclopent-2-enone, UNII-627E92X64B, Cyclotene (odorant), MFCD00013747, 2-hydroxy-3-methyl-cyclopent-2-en-1-one, 3Methylcyclopent2en2ol1one, 3Methyl2cyclopentene2ol1one, NCIOpen2_001017, 2Hydroxy1methylcyclopenten3one, 2Hydroxy3methylcyclopent2enone, 3Methyl2hydroxy2cyclopentenone, SCHEMBL112009, 2Hydroxy3methyl2cyclopenten1one, 3-Methyl-2-cyclopentenon-2-ol, DTXCID2015128, 2Cyclopenten1one, 2hydroxy3methyl, NSC84226, NSC-84226, NSC133445, AKOS015960664, AKOS025243271, CS-W013661, DS-2505, 2-hydroxy-3-methyl-2-cyclopentene-1-one, FH140032, H0469, NS00012874, 2-Hydroxy-3-methyl-2-cyclopentenone , 98%, EN300-113773, O10798, Q25101336, Z1483987834, InChI=1/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H |
|---|---|
| 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 | OC=CC)CCC5=O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 2-hydroxy-3-methyl-2-cyclopenten-1-one, also known as cyclotene, is a member of the class of compounds known as cyclic ketones. Cyclic ketones are organic compounds containing a ketone that is conjugated to a cyclic moiety. 2-hydroxy-3-methyl-2-cyclopenten-1-one is soluble (in water) and a very weakly acidic compound (based on its pKa). 2-hydroxy-3-methyl-2-cyclopenten-1-one is a caramel, maple, and maple syrup tasting compound and can be found in a number of food items such as pepper (c. annuum), green bell pepper, red bell pepper, and yellow bell pepper, which makes 2-hydroxy-3-methyl-2-cyclopenten-1-one a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-3-methylcyclopent-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFAKWWQIUFSQFU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.454 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.747 |
| Synonyms | 2-Cyclopenten-1-one, 2-hydroxy-3-methyl-, 2-Hydroxy-1-methylcyclopenten-3-one, 2-Hydroxy-3-methyl-2-cyclopenten-1-one, 2-Hydroxy-3-methyl-2-cyclopenten-1-one (Cyclotene), 2-hydroxy-3-methyl-2-cyclopenten1-one (cycloten), 2-Hydroxy-3-methyl-2-cyclopentene-1-one(cyclotene), 2-hydroxy-3-methyl-2-cyclopentenone, 2-Hydroxy-3-methylcyclopent-2-en-1-one, 2-Hydroxy-3-methylcyclopent-2-enone, 2-Hydroxy-3-methylcyclopentenone, 3-Methyl-1,2-cyclopentanedione (cyclotene), 3-Methyl-2-cyclopentene-2-ol-1-one, 3-Methyl-2-hydroxy-2-cyclopentenone, 3-Methylcyclopent-2-en-2-ol-1-one, 3-Methylcyclopentane-1,2-dione hydrate, Corylon, Cycloten, Cyclotene (ordorant), Maple lactone, 2-hydroxy-3-methyl-cyclopent-2-en-1-one, cyclotene |
| Esol Class | Very soluble |
| Functional Groups | CC1=C(O)C(=O)CC1 |
| Compound Name | Cyclotene |
| Prediction Hob Swissadme | 0.0 |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.7304935999999999 |
| Inchi | InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3 |
| Smiles | CC1=C(C(=O)CC1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1563 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Persicaria Bistorta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662600