2-Hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione
PubChem CID: 37246
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| Compound Synonyms | 2-Cyclohexene-1,4-dione, 2-hydroxy-3,5,5-trimethyl-, 35692-98-9, 2-Hydroxy-4-oxoisophorone, 2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione, DTXSID40189207, 2-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1,4-dione, 4-Hydroxy-1,1,3-trimethyl-3-cyclohexen-2,5-dione, 3,5,5-Trimethyl-2-hydroxy-2-cyclohexene-1,4-dione, SCHEMBL3154825, DTXCID30111698, NS00029900, 3,5,5-trimethyl-2-hydroxy-1,4-cyclohexadion-2-ene, 609-164-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)CC1 |
| Np Classifier Class | Apocarotenoids(ε-) |
| Deep Smiles | O=CCCC)C)C=O)C=C6O))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC(O)CC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSRFZJMVFOPNKR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.624 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.608 |
| Synonyms | 2-hydroxy-3,5,5-trimethyl-2-cyclohexen-1,4-dione, 2-hydroxy-3,5,5-trimethylcyclohexa-1,4-dion-2-ene, 3,5,5-trimethyl-2-hydroxy-2-cyclohexen-1,4-dione, 3,5,5-trimethyl-2-hydroxy-2cyclohexene-1,4-dione |
| Esol Class | Very soluble |
| Functional Groups | CC1=C(O)C(=O)CCC1=O |
| Compound Name | 2-Hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 168.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 168.19 |
| 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 | -1.4120407999999998 |
| Inchi | InChI=1S/C9H12O3/c1-5-7(11)6(10)4-9(2,3)8(5)12/h11H,4H2,1-3H3 |
| Smiles | CC1=C(C(=O)CC(C1=O)(C)C)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020