Pseudoionone
PubChem CID: 1757003
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| Compound Synonyms | Pseudoionone, 141-10-6, (3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one, Citrylideneacetone, Pseudoionones, 3,5,9-Undecatrien-2-one, 6,10-dimethyl-, 6,10-Dimethyl-3,5,9-undecatrien-2-one, 6,10-Dimethylundeca-3,5,9-trien-2-one, 3548-78-5, trans-.psi.-Ionone, psi-Ionone, 2,6-Dimethylundeca-2,6,8-triene-10-one, .psi.-Ionone, 6,10-Dimethyl-3,5,9-undecatriene-2-one, pseudo-ionone, EINECS 205-457-1, Pseudoionone, (3E,5E)-, (E,E)-Pseudoionone, 3E,5E-Pseudoionone, AI3-22131, trans,trans-Pseudoionone, 3,5,9-Undecatrien-2-one, 6,10-dimethyl-, (E,E)-, H1KUL01Y8O, Z6K5D761AV, CHEBI:67207, EC 205-457-1, 8-[N-Aziridylethylamino]-2,6-dimethyloctene-2, 3,5,9-Undecatrien-2-one, 6,10-dimethyl, #2, 3,5,9-Undecatrien-2-one, 6,10-dimethyl, #3, 3,5,9-Undecatrien-2-one, 6,10-dimethyl-, (3E,5E)-, N-[2-(1-Aziridinyl)ethyl]-3,7-dimethyl-6-octen-1-amine, UNII-H1KUL01Y8O, DTXSID7029168, UNII-Z6K5D761AV, Pseudo Ionone, PHI-IONONE, laquo Psiraquo -ionone, 2-PSEUDOIONONE, 2-PSEUDOJONON, (3E,5E)-pseudoionone, 6,10-Dimethyl-3,5 9-undecatrien-2-one, .PHI.-IONONE, (3E,5E)-6,10-dimethyl-2-undeca-3,5,9-trienone, PSEUDOIONONE [MI], PSEUDOIONONE [FHFI], 3,5,9-Undecatrien-2-one, SCHEMBL372459, (3E,5E)-6,10-Dimethyl-3,5,9-undecatrien-2-one, (ALL-E)-.PSI.-IONONE, CHEMBL4469540, FEMA NO. 4299, Pseudoionone, mixture of isomers, SCHEMBL13978776, DTXCID00809696, DTXSID00891713, BBL027812, STK523246, AKOS005454377, VS-08595, 2,6-Dimethyl hendeca-2,6,8-trien-10-one, CS-0320948, FEMA NO. 4299, (3E,5E)-, NS00007490, 3,5,9-Undecatrien-2-one, 6,10-dimethyl, #1, 6,10-Dimethyl-(E,E)-3,5,9-Undecatrien-2-one, 2,6-DIMETHYLHENDECA-2,6,8-TRIEN-10-ONE, (3E,5E)-6,10-dimethyl-undeca-3,5,9-trien-2-one, Q27135688, (3E,5E)-6,10-Dimethyl-3,5,9-undecatrien-2-one #, DXJ |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Apocarotenoids (Ψ-) |
| Deep Smiles | C/C=CC=CC=O)C)))))/CCC=CC)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Description | It is used as a food additive . |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 263.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q8MK44, Q9BGL2 |
| Iupac Name | (3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXJIQCXXJGRKRJ-KOOBJXAQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4615384615384615 |
| Logs | -2.883 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 2.282 |
| Synonyms | .psi.-ionone, (3E,5E)-6,10-Dimethyl-3,5,9-undecatrien-2-one, «, psi», -ionone, 2,6-Dimethyl hendeca-2,6,8-trien-10-one, 2,6-Dimethylundeca-2,6,8-triene-10-one, 3,5,9-Undecatrien-2-one, 6,10-dimethyl-, 3,5,9-Undecatrien-2-one, 6,10-dimethyl-, (E,E)-, 3,5,9-Undecatrien-2-one, 6,10-dimethyl, #1, 3,5,9-Undecatrien-2-one, 6,10-dimethyl, #2, 3,5,9-Undecatrien-2-one, 6,10-dimethyl, #3, 6,10-Dimethyl-(e,e)-3,5,9-undecatrien-2-one, 6,10-Dimethyl-3,5,9-undecatrien-2-one, 6,10-Dimethyl-3,5,9-undecatriene-2-one, 6,10-Dimethylundeca-3,5,9-trien-2-one, 8-[N-Aziridylethylamino]-2,6-dimethyloctene-2, Citrylideneacetone, Laquo psiraquo -ionone, N-[2-(1-Aziridinyl)ethyl]-3,7-dimethyl-6-octen-1-amine, Pseudoionones, Psi-ionone, Trans-.psi.-ionone, (3E,5E)-6,10-Dimethylundeca-3,5,9-trien-2-one, 8-[N-aziridylethylamino]-2,6-Dimethyloctene-2, laquo psiraquo -Ionone, psi-Ionone, trans-.psi.-ionone, (E,E)-6,10-Dimethyl-3,5,9-undecatrien-2-one, (E,E)-Pseudoionone, (all-E)-psi-Ionone, (all-E)-ψ-Ionone, 2,6-Dimethyl-2,6,8-undecatrien-10-one, 2,6-Dimethylhendeca-2,6,8-trien-10-one, 2-Pseudoionone, 2-Pseudojonon, 3E,5E-Pseudoionone, Pseudoionone, phi-Ionone, trans,trans-Pseudoionone, trans-psi-Ionone, trans-ψ-Ionone, φ-Ionone, ψ-Ionone, pseudoionone |
| Substituent Name | Acyclic monoterpenoid, Alpha,beta-unsaturated ketone, Enone, Acryloyl-group, Ketone, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC(=O)/C=C/C=C(/C)C, CC=C(C)C |
| Compound Name | Pseudoionone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 192.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.1529723999999995 |
| Inchi | InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+ |
| Smiles | CC(=CCC/C(=C/C=C/C(=O)C)/C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acyclic monoterpenoids |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040304 - 2. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408 - 4. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all