Dihydro-alpha-ionone
PubChem CID: 35821
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| Compound Synonyms | Dihydro-alpha-ionone, 31499-72-6, 4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one, FEMA No. 3628, DIHYDO-ALPHA-IONONE, EINECS 250-657-4, Dihydro-.alpha.-ionone, 2-BUTANONE, 4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-, 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butanone, .alpha.-7,8-Dihydroionone, UNII-20P9Z50AR5, .alpha.-Dihydroionone, 4-(2,2,6-Trimethyl-5-cyclohexen-1-yl)-2-butanone, 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)butan-2-one, AI3-32481, 20P9Z50AR5, 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl-2-butanone, DTXSID40865599, 2',2''-Dihydro-.alpha.-ionone, DIHYDRO-.ALPHA.-IONONE [FHFI], (+/-)-DIHYDRO-.ALPHA.-IONONE, DIHYDRO-.ALPHA.-IONONE, (+/-)-, 7,8-Dihydro-alpha-ionone, alpha-Dihydroionone, alpha-dihydro-ionone, Dihydro alpha ionone, 4-((1R)-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one, 4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one, (+/-)-dihydro-alpha-ionone, 7,8-Dihydro- alpha -ionone, SCHEMBL441627, 2',2''-Dihydro-alpha-ionone, ALPHA-7,8-DIHYDROIONONE, CHEMBL4460864, DTXCID80813993, CHEBI:191058, DIHYDRO-ALPHA-IONONE, (+/-)-, NS00012240, 4-(2,6,6-trimethylcyclohex-2-enyl)butan-2-one, 4-(2,6,6-trimethyl-1-cyclohex-2-enyl)-butan-2-one, Q27253476, 7,8-Dihydro-alpha-ionone, technical, >=90% (sum of isomers, GC) |
|---|---|
| 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 | Apocarotenoids(ε-) |
| Deep Smiles | CC=O)CCCC=CCCC6C)C)))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 248.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q8MK44, Q9BGL2 |
| Iupac Name | 4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H22O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHJCHCSUEGPIGE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7692307692307693 |
| Logs | -4.175 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.459 |
| Synonyms | d-dihydro-alpha-ionone, dihydro--ionone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C |
| Compound Name | Dihydro-alpha-ionone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 194.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6296716 |
| Inchi | InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3 |
| Smiles | CC1=CCCC(C1CCC(=O)C)(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Viola Odorata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279