alpha-CETONE
PubChem CID: 5371084
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| Compound Synonyms | Methylionone, Ionone, methyl-, 7779-30-8, 1335-46-2, 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one, 6-Methylionone, alpha-methyl ionone, Methyl ionone, alpha-Cetone, Cetone, alpha-, Methylionone, alpha-, (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one, 1322-70-9, EINECS 204-842-1, EINECS 215-635-0, EINECS 231-926-5, NSC 163996, 1-PENTEN-3-ONE, 1-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-, 5-(2,6,6-Trimethyl-2-cyclohexenyl)-4-penten-3-one, 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one, Methyl-alpha-ionone, DTXCID206240, DTXSID6026240, EC 215-635-0, FEMA No. 2711, (e)-1-(2,6,6-trimethylcyclohex-2-enyl)pent-1-en-3-one, 1-(2,6,6-Trimethyl-2-cyclohexene-1-yl)-1-penten-3-one, (1E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one, 1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one, (R-(E))-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one, 1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (theta-(E))-, (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one, [R-(E)]-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one, A-METHYLIONONE, 1-Penten-3-one, 1-((1R)-2,6,6-trimethyl-2-cyclohexen-1-yl)-, (1E)-, 1-METHYL-ALPHA-IONONE, Methyl-Ionone, Methyl ionone 3, N-Methyl-a-ionone, 1-Methyl-a-ionone, .alpha.-N-Methyl ionone, DSSTox_CID_6240, DSSTox_RID_78712, DSSTox_GSID_29214, N-METHYL-ALPHA-LIONONE, CHEMBL1371285, DTXSID0029214, ALPHA-METHYL IONONE EXTRA, FEMA 2711, METHYL IONONE ALPHA EXTRA, VPKMGDRERYMTJX-CMDGGOBGSA-, CHEBI:172145, DTXSID501197970, HAA77930, Tox21_201192, Tox21_301465, 1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)- (VAN), NSC163996, HY-W355140, NSC-163996, 1-2,6,6-Trimethylcyclohex-2-en-1-yl, NCGC00091848-01, NCGC00091848-02, NCGC00091848-03, NCGC00255231-01, NCGC00258744-01, CAS-1335-46-2, CAS-7779-30-8, CS-0466424, NS00006735, D91324, Q3920656, 1-2,6,6-Trimethylcyclohex-2-en-1-yl, pent-1-en-3-one, 1-(2,2,6-Trimethylcyclohex-2-en-1-yl)-1-penten-3-one, 1-(2,6,6-Trimethylcyclohex-2-en-1-yl)-1-pentene-3-one, 1-Penten-3-one,6,6-trimethyl-2-cyclohexen-1-yl)- (VA, 4-Penten-3-one,5-(2,6,6-trimethyl-2-cyclohexen-1-yl), 1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-(VAN), Methylionone (mixture of, A- and, A-, predominantly, A-n-isomer), 1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-(VAN) (9CI), 215-635-0, 231-926-5, InChI=1/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8+ |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids(ε-) |
| Deep Smiles | CCC=O)/C=C/CC=CCCC6C)C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 294.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | VPKMGDRERYMTJX-CMDGGOBGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (1E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one, (E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one, 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one, 1-(2,6,6-Trimethyl-2-cyclohexene-1-yl)-1-penten-3-one, 1-2,6,6-Trimethylcyclohex-2-en-1-yl, 1-2,6,6-Trimethylcyclohex-2-en-1-yl, pent-1-en-3-one, 1-Methyl-a-ionone, 1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, 5-(2,6,6-Trimethyl-2-cyclohexenyl)-4-penten-3-one, 6-Methylionone, alpha-Cetone, alpha-Methylionone, Cetone, alpha-, FEMA 2711, Ionone, methyl-, Methyl-ionone, Methylionone, Methylionone, alpha-, n-Methyl-a-ionone, (e)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one, N-Methyl-a-ionone, Pent-1-en-3-one, ionone, ionone, methyl-, methyl ionone |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(C)=O, CC=C(C)C |
| Compound Name | alpha-CETONE |
| Kingdom | Organic compounds |
| 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 |
| Inchi | InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8+ |
| Smiles | CCC(=O)/C=C/C1C(=CCCC1(C)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 Iris Germanica (Plant) Rel Props:Reference:ISBN:9780387706375