4-Oxo-beta-ionol
PubChem CID: 6430464
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| Compound Synonyms | 4-Oxo-beta-ionol, SCHEMBL9199028, LWWWERIIOIAWQK-AATRIKPKSA-N |
|---|---|
| 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 | CC1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | CC/C=C/C=CC)C=O)CCC6C)C)))))))))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCC1 |
| 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 | 3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Inchi Key | LWWWERIIOIAWQK-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (e)-4-oxo-β-ionol |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(C)=C(C)C(C)=O, CO |
| Compound Name | 4-Oxo-beta-ionol |
| 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/h5-6,9,14H,7-8H2,1-4H3/b6-5+ |
| Smiles | CC1=C(C(CCC1=O)(C)C)/C=C/C(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 Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020