4-Oxo-beta-ionone
PubChem CID: 6427090
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| Compound Synonyms | 4-Oxo-.beta.-ionone, SCHEMBL17389178, LNMVXVDYZPDPLE-AATRIKPKSA-N, 2-Cyclohexen-1-one, 2,4,4-trimethyl-3-(3-oxo-1-butenyl)-, (E)- |
|---|---|
| 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 | CC1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | O=CCC=CCC6)C)C))/C=C/C=O)C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 357.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O2 |
| Scaffold Graph Node Bond Level | O=C1CC=CCC1 |
| Inchi Key | LNMVXVDYZPDPLE-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (e)-4-oxo-β-ionone, 4-oxo-beta-ionone, 4-oxo-pionone |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)/C=C/C(C)=C(C)C, CC(C)=O |
| Compound Name | 4-Oxo-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/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6H,7-8H2,1-4H3/b6-5+ |
| Smiles | CC1=C(C(CC(=O)C1)(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 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020 - 2. Outgoing r'ship
FOUND_INto/from Vallisneria Spiralis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16910120