ALLYL alpha-IONONE
PubChem CID: 5365976
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| Compound Synonyms | Allyl alpha-ionone, 79-78-7, Allyl-alpha-ionone, Cetone V, Allyl ionone, ALLYLIONONE, tropical ionone, Ionone, allyl alpha-, FEMA No. 2033, Allyl cyclocitrylideneacetone, (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one, 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one, EINECS 201-225-9, 8IP66F9ODG, BRN 3133731, Butenyl alpha-cyclocitrylidenemethyl ketone, AI3-36111, 1,6-HEPTADIEN-3-ONE, 1-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-, Cyclocitrylidenemethyl butenyl ketone, alpha-, 1,6-Heptadien-3-one,1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)hepta-1,6-dien-3-one, ALLYL .ALPHA.-IONONE, DTXSID4047591, IONONE, ALLYL .ALPHA.-, ALLYL ALPHA-IONONE [FCC], 4-07-00-00833 (Beilstein Handbook Reference), ALLYL .ALPHA.-IONONE [II], ALLYL .ALPHA.-IONONE [FHFI], UNII-8IP66F9ODG, Allyl-a-ionone, Allyl ionone 3, Allyl-alpha-ionone, >=65%, SCHEMBL232005, ALLYL ALPHA-IONONE (II), CHEMBL3184724, DTXCID2027591, FEMA 2033, DTXCID20809638, CHEBI:168531, Tox21_302463, BBL028050, MFCD00052729, STL372789, AKOS015902940, (+/-)-ALLYL .ALPHA.-IONONE, CAS-79-78-7, NCGC00256622-01, ALLYL .ALPHA.-IONONE, (+/-)-, VS-08655, Q27270593, (1E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one #, 201-225-9 |
|---|---|
| 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 | C=CCCC=O)/C=C/CC=CCCC6C)C)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H24O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | FXCYGAGBPZQRJE-ZHACJKMWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Liquid |
| Synonyms | Allyl alpha-ionone, Allyl ionone, Allyl-a-ionone, Cetone V, FEMA 2033, Hexalon, Polyone, allylionone |
| Substituent Name | Cyclofarsesane sesquiterpenoid, Megastigmane sesquiterpenoid, Sesquiterpenoid, Ionone derivative, Alpha,beta-unsaturated ketone, Enone, Acryloyl-group, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic homomonocyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C(C)=O, C=CC, CC=C(C)C |
| Compound Name | ALLYL alpha-IONONE |
| Kingdom | Organic compounds |
| Exact Mass | 232.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 232.36 |
| 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/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3/b11-10+ |
| Smiles | CC1=CCCC(C1/C=C/C(=O)CCC=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 Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1617