Dimethylionone
PubChem CID: 6441344
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| Compound Synonyms | Dimethylionone, 7FHT56106E, 72117-72-7, 2-METHYL-1-(2,2,6-TRIMETHYLCYCLOHEXEN-1-YL)-1-PENTEN-3-ONE, 1,3-Dimethyl-alpha-ionone, BRN 2616019, alpha-Cyclocitrylidene-4-methylbutan-3-one, AI3-36128, 3-07-00-00686 (Beilstein Handbook Reference), SCHEMBL2857543, 1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-methyl-, Q27268200, 271-463-6 |
|---|---|
| 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 | CCC=O)/C=C/CC=CCCC6C)C)))))C))))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNAJREJGSQDJGU-ZRDIBKRKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.9 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.388 |
| Synonyms | dimethyl ionone, ionone <dimethyl> |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(C)=O, CC=C(C)C |
| Compound Name | Dimethylionone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4085071999999994 |
| Inchi | InChI=1S/C15H24O/c1-6-14(16)12(3)10-13-11(2)8-7-9-15(13,4)5/h8,10,13H,6-7,9H2,1-5H3/b12-10+ |
| Smiles | CCC(=O)/C(=C/C1C(=CCCC1(C)C)C)/C |
| Nring | 1.0 |
| 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 Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.960278 - 3. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700433 - 4. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.960278