Dihydrodehydro-beta-ionone
PubChem CID: 577126
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| Compound Synonyms | 20483-36-7, Dehydrodihydroionone, 4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-butanone, Dihydrodehydro-beta-ionone, 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one, FEMA No. 3447, 2-Butanone, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, XZS4VD987O, 4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)butan-2-one, UNII-XZS4VD987O, EINECS 243-847-3, Dihydrodehydro-.beta.-ionone, FEMA 3447, 4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)butan-2-one, 7,8-Dihydro-3,4-dehydro-.beta.-ionone, DTXSID0066618, CHEBI:88549, DEHYDRODIHYDROIONONE [FHFI], 4-(2,6,6-Trimethyl-1,3-cyclohexadienyl)-2-butanone, 7,8-dihydro-3,4-dehydro-beta-ionone, 3,4-didehydro-7,8-dihydro-beta-ionone, 4-(2,6,6-trimethyl cyclohexa-1,3-dienyl) butane-2-one, Dehydrodihydro-beta-ionone, DTXCID4036306, SCHEMBL10460910, 7,8-Dihydro-3,4-dehydro-b-ionone, DB-304895, NS00013261, Q27160440, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-butanon, 4-(2,6,6-Trimethyl -1,3-cyclohexadien-1-yl )butan-2-one |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | CC=O)CCC=CC)C=CCC6C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Description | 4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-butanone or simply dehydrodihydroionone is a flavouring ingredient. It is found in fruits, specifically cooked raspberries. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O |
| Scaffold Graph Node Bond Level | C1=CCCC=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQFRYZPEWOZAKJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6153846153846154 |
| Logs | -3.676 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.318 |
| Synonyms | 2-Butanone, 4-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, 4-(2,6,6-trimethyl cyclohexa-1,3-dienyl) butane-2-one, 4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)butan-2-one, 4-(2,6,6-Trimethylcyclohexa-1,3-dienyl)butan-2-one, 7,8-Dihydro-3,4-dehydro-b-ionone, Dehydrodihydroionone, Dihydrodehydro-beta-ionone, FEMA 3447, 3,4-Didehydro-7,8-dihydro-beta-ionone, 4-(2,6,6-Trimethyl-1,3-cyclohexadienyl)-2-butanone, 4-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)butan-2-one, 7,8-Dihydro-3,4-dehydro-beta-ionone, 3,4-Didehydro-7,8-dihydro-b-ionone, 3,4-Didehydro-7,8-dihydro-β-ionone, 7,8-Dihydro-3,4-dehydro-β-ionone, 4-(2,6,6-Trimethyl cyclohexa-1,3-dienyl) butane-2-one, dihydrodehydro-beta-Ionone, 3,4-didehydro-7,8-dihydro-β-ionone |
| Substituent Name | Megastigmane sesquiterpenoid, Sesquiterpenoid, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC1=C(C)CCC=C1 |
| Compound Name | Dihydrodehydro-beta-ionone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.3651724 |
| Inchi | InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3 |
| Smiles | CC1=C(C(CC=C1)(C)C)CCC(=O)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 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 Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all