Epoxy-beta-ionone
PubChem CID: 129689900
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| Compound Synonyms | epoxy-beta-ionone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | O=CC=O)/C=C/C=CC)CCCC6C)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 | 332.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enal |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | AVQIAPJJWFUCIT-VOTSOKGWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | epoxy-β-ionone, epoxy-β-ionone ? |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)/C=C/C(=O)C=O |
| Compound Name | Epoxy-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 | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H18O2/c1-10-5-4-8-13(2,3)12(10)7-6-11(15)9-14/h6-7,9H,4-5,8H2,1-3H3/b7-6+ |
| Smiles | CC1=C(C(CCC1)(C)C)/C=C/C(=O)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050106 - 2. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200009/10)15:5<329::aid-ffj920>3.0.co;2-o