gamma-IONONE
PubChem CID: 5363741
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| Compound Synonyms | gamma-Ionone, 79-76-5, gamma-lonone, .gamma.-Ionone, 4-(2,2-Dimethyl-6-methylenecyclohexyl)-3-buten-2-one, gamma-Ionon, Ionone, gamma-, FEMA No. 3175, g-Ionone, UNII-A1LVV75YWS, A1LVV75YWS, 3-BUTEN-2-ONE, 4-(2,2-DIMETHYL-6-METHYLENECYCLOHEXYL)-, EINECS 201-223-8, (E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one, IONONE, .GAMMA.-, 4-(2-Methylene-6,6-dimethylcyclohexyl)-3-buten-2-one, CHEBI:49250, FEMA 3175, (3E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one, (+/-)-.GAMMA.-IONONE, (3E)-4-(2,2-Dimethyl-6-methylenecyclohexyl)-3-buten-2-one, 4-(2,2-Dimethyl-6-methylenecyclohexyl)-3-buten-2-one, 9CI, 3-BUTEN-2-ONE, 4-(2,2-DIMETHYL-6-METHYLENECYCLOHEXYL)-, (3E)-, 3-BUTEN-2-ONE, 4-(2,2-DIMETHYL-6-METHYLENECYCLOHEXYL)-, (E)-, 3-BUTEN-2-ONE, 4-(2,2-DIMETHYL-6-METHYLENECYCLOHEXYL)-, (E)-(+/-)-, laquo gammaRaquo -ionone, SCHEMBL155252, SCHEMBL756921, (+/-)-GAMMA-IONONE, 49816-69-5, NS00021359, Q27190003, (E)-4-(2,2-Dimethyl-6-methylenecyclohexyl)but-3-en-2-one, (3E)-4-(2,2-Dimethyl-6-methylenecyclohexyl)-3-buten-2-one #, 201-223-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Megastigmanes |
| Deep Smiles | CC=O)/C=C/CC=C)CCCC6C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring agent. gamma-Ionone is found in tamarind. |
| Scaffold Graph Node Level | CC1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 271.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O |
| Scaffold Graph Node Bond Level | C=C1CCCCC1 |
| Inchi Key | SFEOKXHPFMOVRM-BQYQJAHWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (3E)-4-(2,2-Dimethyl-6-methylenecyclohexyl)-3-buten-2-one, (3E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one, «, gamma», -ionone, 3-Buten-2-one, 4-(2,2-dimethyl-6-methylenecyclohexyl)-, 4-(2-Methylene-6,6-dimethylcyclohexyl)-3-buten-2-one, 4-(2,2-Dimethyl-6-methylenecyclohexyl)-3-buten-2-one, 4-(2,2-Dimethyl-6-methylenecyclohexyl)-3-buten-2-one, 9CI, FEMA 3175, g-Ionone, Gamma-ionon, Gamma-ionone, Gamma-lonone, Ionone, gamma-, gamma-Ionon, g-Ionon, Γ-ionon, Γ-ionone, (3E)-4-(2,2-Dimethyl-6-methylidenecyclohexyl)but-3-en-2-one, 4-(2,2-Dimethyl-6-methylenecyclohexyl)-3-buten-2-one, 9ci, gamma-Lonone, Laquo gammaraquo -ionone, Betanine, e162, Phytolaccanin, Betalain pigments, 2-Carboxy-1-[2-(2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene)ethylidene]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1λ⁵-indol-1-ylium-6-olic acid, laquo gammaraquo -Ionone, gamma-ionone |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(C)=O, C=C(C)C |
| Compound Name | gamma-IONONE |
| Kingdom | Organic compounds |
| Exact Mass | 192.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 192.3 |
| 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/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+ |
| Smiles | CC(=O)/C=C/C1C(=C)CCCC1(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 Rosa Banksiae (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Source_db:fooddb_chem_all