3-Oxo-alpha-ionone
PubChem CID: 5363685
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| Compound Synonyms | 3-Oxo-.alpha.-ionone, 3-Oxo-alpha-lonone, SCHEMBL11136232, NS00113921, 2-Cyclohexen-1-one, 3,5,5-trimethyl-4-(3-oxo-1-butenyl)-, (E)-3,5,5-Trimethyl-4-(3-oxobut-1-en-1-yl)cyclohex-2-en-1-one, 3,5,5-Trimethyl-4-[(1E)-3-oxo-1-butenyl]-2-cyclohexen-1-one, 3,5,5-trimethyl-4-[(E)-3-oxo-1-butenyl]-2-cyclohexen-1-one, 79734-43-3 |
|---|---|
| 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(ε-), Megastigmanes |
| Deep Smiles | CC=O)/C=C/CC=CC=O)CC6C)C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | 3-oxo-alpha-lonone is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 3-oxo-alpha-lonone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 3-oxo-alpha-lonone can be found in common grape, which makes 3-oxo-alpha-lonone a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Inchi Key | MLYOGKJJENFVJN-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | ALPHA-3-OXO-IONONE, 3-oxo-a-Ionone, 3-oxo-Α-ionone, 3-oxo-a-Lonone, 3-oxo-Α-lonone, 3-oxo-â-joone, 3-oxo-α-ionone |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C(C)=O, CC(=O)C=C(C)C |
| Compound Name | 3-Oxo-alpha-ionone |
| Kingdom | Organic compounds |
| 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 | 1.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| 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/h5-7,12H,8H2,1-4H3/b6-5+ |
| Smiles | CC1=CC(=O)CC(C1/C=C/C(=O)C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.956802 - 2. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020 - 3. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all