2,6,6-Trimethylcyclohex-2-ene-1,4-dione
PubChem CID: 62374
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| Compound Synonyms | 1125-21-9, Ketoisophorone, 2,6,6-Trimethyl-2-cyclohexene-1,4-dione, 4-Oxoisophorone, 2,6,6-Trimethylcyclohex-2-ene-1,4-dione, 4-Ketoisophorone, Oxopholone, keto-Isophorone, Oxophorone, 2-CYCLOHEXENE-1,4-DIONE, 2,6,6-TRIMETHYL-, 6-Oxoisophorone, 4-Oxo-alpha-isophorone, FEMA No. 3421, Oxoisophorone, UNII-72WY3KLB5R, 3,5,5-Trimethyl-2-cyclohexene-1,4-dione, EINECS 214-406-2, 72WY3KLB5R, DTXSID9021685, 2,6,6-Trimethyl-2-cyclohexen-1,4-dione, MFCD00043119, DTXCID701685, FEMA 3421, EC 214-406-2, 2,2,6-trimethylcyclohex-2-en-1,4-dione, 3,5,5-Trimethylcyclohex-2-en-1,4-dione, 3,5,5-trimethylcyclohex-2-ene-1,4-dione, 2-Cyclohexen-1,4-dione, 2,6,6-trimethyl, 2-cyclohexene-1,4-dione, 2,6,6-trimethyl, 2,2,6-Trimethyl-2-cyclohexene-1,4-dione (cetoisophorone), 2,6,6-TRIMETHYLCYCLOHEX-2-ENE-1,4-DIONE [FHFI], 2,2,6-Trimethylcyclohex-2-en-1,4-dione (4-oxo-isophorone), 2,6,6-Trimethy-2-cyclohexene-1,4-dione (4-oxoisophorone), OIP cpd, TMEC-E-D, 4-Oxo-.alpha.-isophorone, SCHEMBL444616, 4-Oxoisophorone, >=98%, FG, CHEBI:179251, Tox21_201193, BBL027987, s3991, STK801843, AKOS005622552, CCG-266233, NCGC00248952-01, NCGC00258745-01, AS-14431, SY049954, 2,6,6-trimethylcyclohex-2-en-1,4-dione, 2,6,6-trimethylcyclohex-2-ene-1,4-dion, CAS-1125-21-9, DB-003240, HY-107832, 2,2,6-Trimethyl-cyclohex-5-en-1,4-dione, 2,6,6-trimethyl-cyclohex-2-ene-1,4-dione, 3,5,5-trimethyl-cyclohex-2-en-1,4-dione, CS-0030708, K0034, NS00010663, EN300-198525, F12784, 2,6,6-Trimethyl-2-cyclohexene-1,4-dione, 98%, Q1490748, Z1255438584, 2,6,6-Trimethyl-2-cyclohexene-1,4-dione, analytical standard, 214-406-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)CC1 |
| Np Classifier Class | Apocarotenoids(ε-) |
| Deep Smiles | O=CC=CC)C=O)CC6)C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 2,6,6-trimethyl-2-cyclohexene-1,4-dione, also known as ketoisophorone, is a member of the class of compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 2,6,6-trimethyl-2-cyclohexene-1,4-dione is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 2,6,6-trimethyl-2-cyclohexene-1,4-dione is a sweet, leaf, and musty tasting compound found in herbs and spices and tea, which makes 2,6,6-trimethyl-2-cyclohexene-1,4-dione a potential biomarker for the consumption of these food products. 2,6,6-trimethyl-2-cyclohexene-1,4-dione exists in all eukaryotes, ranging from yeast to humans. |
| Scaffold Graph Node Level | OC1CCC(O)CC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 246.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6-trimethylcyclohex-2-ene-1,4-dione |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O2 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYJXHIDNNLJQDT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.836 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 1.487 |
| Synonyms | 2,2,6-Trimethyl-2-cyclohexene-1,4-dione (cetoisophorone), 2,2,6-Trimethylcyclohex-2-en-1,4-dione (4-oxo-isophorone), 2,6,6-Trimethy-2-cyclohexene-1,4-dione (4-oxoisophorone), 2,6,6-Trimethyl-2-cyclohexen-1,4-dione, 2,6,6-Trimethylcyclohex-2-ene-1,4-dione, 2-Cyclohexen-1,4-dione, 2,6,6-trimethyl, 3,5,5-Trimethyl-2-cyclohexene-1,4-dione, 3,5,5-Trimethylcyclohex-2-en-1,4-dione, 3,5,5-Trimethylcyclohex-2-ene-1,4-dione, 4-Ketoisophorone, 4-oxo-alpha-Isophorone, 4-Oxoisophorone, 6-Oxoisophorone, FEMA 3421, Keto-isophorone, Ketoisophorone, Oxoisophorone, Oxopholone, Oxophorone, 2,6,6-trimethyl-2-cyclohexene-1,4-dione, 2,6,6-trimethyl-2-cyclohexene-1,4-dione b, 3,5,5-trimethyl-2-cyclohexene-1,4-dione, 4-ketoisophorone, 4-oxo-isophorone, 4-oxoisophorone |
| Esol Class | Very soluble |
| Functional Groups | CC1=CC(=O)CCC1=O |
| Compound Name | 2,6,6-Trimethylcyclohex-2-ene-1,4-dione |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 152.19 |
| 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 | -1.4135966 |
| Inchi | InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3 |
| Smiles | CC1=CC(=O)CC(C1=O)(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cyclohexenones |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813270 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3291 - 3. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248 - 5. Outgoing r'ship
FOUND_INto/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764 - 6. Outgoing r'ship
FOUND_INto/from Ceratophyllum Demersum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588 - 7. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020 - 9. Outgoing r'ship
FOUND_INto/from Gliricidia Sepium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1008231 - 10. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698701 - 11. Outgoing r'ship
FOUND_INto/from Nicotiana Rustica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698517 - 12. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17193245 - 13. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112 - 14. Outgoing r'ship
FOUND_INto/from Vallisneria Spiralis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588