3-Hydroxy-7,8-didehydro-beta-ionone
PubChem CID: 6430825
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| Compound Synonyms | 3-hydroxy-7,8-didehydro-.beta.-ionone, DTXSID10424016, 88218-97-7, 3-Hydroxy-7,8-didehydro-beta-ionone, DTXCID00374854, 4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-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 | Megastigmanes, Apocarotenoids (β-) |
| Deep Smiles | OCCC=CCC6)C)C))C#CC=O)C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | SZKRSYBOEULCED-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | ionone, beta 3-hydroxy-7-8-dihydro |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C#CC(C)=C(C)C, CO |
| Compound Name | 3-Hydroxy-7,8-didehydro-beta-ionone |
| Exact Mass | 206.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 206.28 |
| 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 |
| Inchi | InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h11,15H,7-8H2,1-4H3 |
| Smiles | CC1=C(C(CC(C1)O)(C)C)C#CC(=O)C |
| 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 Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9780896038776