4-Hydroxy-beta-ionone
PubChem CID: 10176665
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| Compound Synonyms | 14398-34-6, (3E)-4-(3-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one, (3E)-4-(3-HYDROXY-2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)BUT-3-EN-2-ONE, 4-Hydroxy-beta-ionone, 3-hydroxy-.beta.-ionone, SCHEMBL8011545, LICNQDPDQQOXCU-AATRIKPKSA-N, NS00113929, (E)-4-(3-Hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-), Megastigmanes |
| Deep Smiles | CC=O)/C=C/C=CC)CO)CCC6C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | LICNQDPDQQOXCU-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4-hydroxy-β-ionone |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)/C=C/C(C)=C(C)C, CO |
| Compound Name | 4-Hydroxy-beta-ionone |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,12,15H,7-8H2,1-4H3/b6-5+ |
| Smiles | CC1=C(C(CCC1O)(C)C)/C=C/C(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
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