3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
PubChem CID: 5372174
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| Compound Synonyms | 127-51-5, Alpha-isomethylionone, Cetone alpha, alpha-iso-Methylionone, Isomethyl-alpha-ionone, 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, Isonaline 70, 3-BUTEN-2-ONE, 3-METHYL-4-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-, alpha-isomethyl ionone, FEMA No. 2714, Isomethylionone, alpha-, (E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one, 3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one, a-iso-Methylionone, NSC 66432, .alpha. Isomethyl ionone, Isomethyl-.alpha.-ionone, (3E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one, .alpha.-Ionone, isomethyl-, 9XP4LC555B, 15789-90-9, .alpha.-Cetone, 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-methyl-3-buten-2-one, Methyl-alpha-isoionone, 4-(2,6,6-Trimethyl 2-cyclohexen-1-yl)-3-methyl-3-buten-2-one, alpha-Ionone, isomethyl-, (E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-enyl)but-3-en-2-one, Methyl-.alpha.-isoionone, Iso-.alpha.-methyl ionone, EINECS 204-846-3, DTXSID7027047, UNII-9XP4LC555B, AI3-36074, NSC-66432, Methyl ionone I, 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one, analytical standard, Isomethyl-a-ionone, 3-Methyl-a-ionone, MFCD00034582, 8-Methyl-.alpha.-ionone, .alpha.-iso-Methyl ionone, ALPHAISOMETHYL IONONE, METHYL .GAMMA.-IONONE, SCHEMBL160940, CHEMBL3183353, ISOMETHYLIONONE (ALPHA-), FEMA 2714, DTXCID00809691, DTXSID10859248, CHEBI:179835, Alpha-iso-methylionone, tech grade, Tox21_300152, STK801849, AKOS015899855, .ALPHA.-ISOMETHYLIONONE [FHFI], HY-W127740, NCGC00247909-01, NCGC00254048-01, (+/-)-ISOMETHYL-.ALPHA.-IONONE, CAS-127-51-5, CS-0185934, M0647, NS00003923, alpha-Cetone, odorant used in allergy studies, alpha-Isomethyl ionone, >=95%, stabilized, FG, Q2204200, 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one #, (3E)-3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-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 | Apocarotenoids(ε-) |
| Deep Smiles | CC=CCCCC6/C=C/C=O)C))C))))C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | It is used as a food additive . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 318.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q8NHB7, Q8MK44, Q9BGL2, P10275 |
| Iupac Name | (E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRJBVWJSTHECJK-PKNBQFBNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.973 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.695 |
| Synonyms | 3-Methyl-a-ionone, Cetone Alpha, FEMA 2714, Isomethyl-a-ionone, Cetone alpha, alpha-Isomethyl ionone, alpha-Isomethylionone, Methyl ionone gamma, α-cetone, α-isomethylionone |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(C)=O, CC=C(C)C |
| Compound Name | 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| 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 |
| Esol | -3.6458397999999996 |
| Inchi | InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+ |
| Smiles | CC1=CCCC(C1/C=C(\C)/C(=O)C)(C)C |
| Nring | 1.0 |
| 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 Justicia Adhatoda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1260061 - 2. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Magnolia Denudata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Magnolia Kobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1404497