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DIHYDRO-beta-IONONE

PubChem CID: 519382

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Compound Synonyms Dihydro-beta-ionone, 17283-81-7, 4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one, 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone, 7,8-Dihydro-beta-ionone, Dihydro-b-ionone, FEMA No. 3626, 2-Butanone, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, 710YK6CESE, 4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanone, 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one, EINECS 241-318-1, Dihydro-.beta.-ionone, AI3-32482, UNII-710YK6CESE, 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)butan-2-one, DTXSID4047200, DTXCID2027200, CHEBI:18015, 4-(2,6,6-trimethyl-1-cyclohexenyl)butan-2-one, DIHYDRO-.BETA.-IONONE [FHFI], .alpha.,.beta.-Dihydro-.beta.-ionone, Dihydro-, A-ionone, Latia oxyluciferin, Dihydro-fA-ionone, 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone, 7,8-Dihydro-ss-ionone, Dihydro-ss-ionone, a,ss-Dihydro-ss-ionone, ss-7,8-Dihydroionone, dihydro-ss-Ionone, MFCD00456730, 5-Megastigmen-9-one, DIHYDRO-?-IONONE, .beta.-Ionone, dihydro-, 7,8-Dehydro-beta-ionone, C03527, .beta.-7,8-Dihydroionone, 7,8-Dihydro-.beta.-ionone, SCHEMBL441670, alpha,beta-Dihydro-beta-ionone, Dihydro-beta-ionone, >=90%, CHEMBL3188345, Tox21_302666, AKOS015903877, FS-4346, NCGC00256712-01, CAS-17283-81-7, CS-0153466, D5751, NS00013271, D93119, 4-(2,6,6-trimethyl-1-cyclohexenyl)-butan-2-one, 4-(2,6,6-trimethylcyclohex-1-enyl)butan-2-one, 4-(2,6,6-trimethyl-cyclohex-1-enyl)-butan-2-one, 1-(1,1,5-Trimethylcyclohex-5-en-6-yl)-butan-3-one, 4-(2,6,6-trimethyl-cyclohex-1 -enyl)-butan-2-one, Q27102766, 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone, 9CI, 2-BUTANONE, 4-(2,6,6- TRIMETHYL-1-CYCLOHEXEN-1-YL)-, InChI=1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H
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 (β-)
Deep Smiles CC=O)CCC=CC)CCCC6C)C
Heavy Atom Count 14.0
Classyfire Class Prenol lipids
Description Component of peach aroma. 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone is found in fruits and red raspberry.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 258.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P10275, P04792
Iupac Name 4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.7
Superclass Lipids and lipid-like molecules
Subclass Sesquiterpenoids
Gsk 4 400 Rule True
Molecular Formula C13H22O
Scaffold Graph Node Bond Level C1=CCCCC1
Prediction Swissadme 0.0
Inchi Key QJJDNZGPQDGNDX-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.7692307692307693
Logs -3.63
Rotatable Bond Count 3.0
Logd 3.374
Synonyms &alpha, ,&beta, -dihydro-&beta, -ionone, &beta, -ionone, dihydro-, 2-Butanone, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone, 9CI, 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)butan-2-one, 4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanone, 4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one, 5-Megastigmen-9-one, 7,8-dehydro-&beta, -ionone, 7,8-dehydro-beta-Ionone, 7,8-Dihydro-&beta, -ionone, 7,8-dihydro-b-Ionone, 7,8-Dihydro-beta-ionone, 7,8-dihydro-β-ionone, alpha,beta-dihydro-beta-Ionone, Dihydro-&beta, -ionone, Dihydro-b-ionone, Dihydro-beta-ionone, dihydro-β-ionone, Oxidized latia luciferin, Oxidized-latia-luciferin, 7,8-Dihydro-b-ionone, 7,8-Dihydro-β-ionone, Dihydro-β-ionone, 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone, 9ci, 4-(2,6,6-Trimethylcyclohex-1-en-1-yl)butan-2-one, 7,8-dihydro-β-ionone, d-dihydro-beta-ionone, dehydro-β-ionone, dihydro-beta-ionone, dihydro-p-ionone
Esol Class Soluble
Functional Groups CC(C)=C(C)C, CC(C)=O
Compound Name DIHYDRO-beta-IONONE
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 194.167
Formal Charge 0.0
Monoisotopic Mass 194.167
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 194.31
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -2.5603716000000003
Inchi InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3
Smiles CC1=C(C(CCC1)(C)C)CCC(=O)C
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Sesquiterpenoids
Np Classifier Superclass Apocarotenoids

  • 1. Outgoing r'ship FOUND_IN to/from Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0
  • 2. Outgoing r'ship FOUND_IN to/from Arachis Hypogaea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.961039
  • 3. Outgoing r'ship FOUND_IN to/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020
  • 6. Outgoing r'ship FOUND_IN to/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493
  • 8. Outgoing r'ship FOUND_IN to/from Osmanthus Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Rosa Banksiae (Plant) Rel Props:Reference:ISBN:9788185042114
  • 10. Outgoing r'ship FOUND_IN to/from Rubus Idaeus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Spinacia Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200009/10)15:5<329::aid-ffj920>3.0.co;2-o
  • 12. Outgoing r'ship FOUND_IN to/from Telosma Cordata (Plant) Rel Props:Reference:ISBN:9788185042145
  • 13. Outgoing r'ship FOUND_IN to/from Viola Odorata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
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