4-Hydroxy-3,5,5-Trimethylcyclohex-2-Enone
PubChem CID: 566734
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| Compound Synonyms | 4-Hydroxy-3,5,5-trimethylcyclohex-2-enone, 14203-59-9, 4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one, CHEMBL463102, 4-hydroxyisophorone, 4-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one, SCHEMBL6557553, BDBM50250532, 3,5,5-Trimethyl-4-hydroxycyclohexan-1-on-2-ene, 4-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one #, 81238-64-4 |
|---|---|
| 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 | CC1CCCCC1 |
| Np Classifier Class | Apocarotenoids(ε-) |
| Deep Smiles | O=CC=CC)CCC6)C)C))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 214.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42713 |
| Iupac Name | 4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLDREDRZMOWDOA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.67 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.336 |
| Synonyms | 4-hydroxy-3,5,5-trimethylcyclohexan-1-on-2-ene |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C=C(C)C, CO |
| Compound Name | 4-Hydroxy-3,5,5-Trimethylcyclohex-2-Enone |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.1299957999999999 |
| Inchi | InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,8,11H,5H2,1-3H3 |
| Smiles | CC1=CC(=O)CC(C1O)(C)C |
| 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