2-Hydroxy-3,5,5-trimethyl-2-cyclohexenone
PubChem CID: 551084
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| Compound Synonyms | 4883-60-7, 2-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one, 2-Hydroxyisophorone, 2-Cyclohexen-1-one, 2-hydroxy-3,5,5-trimethyl-, 2-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one, 2-Hydroxy-3,5,5-trimethyl-2-cyclohexenone, FEMA No. 3459, 5RIP7E0O7J, DTXSID30197614, Enol-3,5,5-Trimethyl-1,2-cyclohexanedione, 2-HYDROXY-3,5,5-TRIMETHYL-1,2-CYCLOHEXENONE [FHFI], UNII-5RIP7E0O7J, MFCD02181023, 2-Hydroxy-3,5,5-trimethyl-cyclohex-2-enone, SCHEMBL856999, DTXCID90120105, CHEBI:180438, AKOS004909655, CS-0153634, NS00022225, T2723, (4r)-hydroxy-3,5,5-trimethylcyclohex-2-enone, H11385, 2-Hydroxy-3,5,5-trimethylcyclohex-2-ene-1-one, 2-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one #, 3,5,5-Trimethylcyclohexane-1,2-dione, AldrichCPR, 2-HYDROXY-3,5,5-TRIMETHYL-1,2-CYCLOHEXENONE, 2-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one, 9CI, Q27262785, 2-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one, analytical reference material, 610-435-3 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Description | Flavouring ingredient. Present in alfalfa extract, red clover extract and burley tobacco |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 224.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C9H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DWGZTTFGUFHAJX-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.37 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.451 |
| Synonyms | 1,2-Cyclohexanedione, 3,5,5-trimethyl-, 2-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one, 9CI, Benzil-related compound, 52, 2-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one |
| Compound Name | 2-Hydroxy-3,5,5-trimethyl-2-cyclohexenone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 154.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7410957999999999 |
| Inchi | InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h11H,4-5H2,1-3H3 |
| Smiles | CC1=C(C(=O)CC(C1)(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients