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Geranylacetone

PubChem CID: 1549778

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Compound Synonyms Geranylacetone, Geranyl acetone, 3796-70-1, 689-67-8, (E)-6,10-Dimethylundeca-5,9-dien-2-one, (5E)-6,10-dimethylundeca-5,9-dien-2-one, trans-Geranylacetone, 5,9-Undecadien-2-one, 6,10-dimethyl-, 6,10-Dimethyl-5,9-undecadien-2-one, cis,trans-Geranylacetone, (E)-6,10-Dimethyl-5,9-undecadien-2-one, (E)-geranylacetone, Dihydropseudoionone, FEMA No. 3542, 5,9-Undecadien-2-one, 6,10-dimethyl-, (E)-, 5,9-Undecadien-2-one, 6,10-dimethyl-, (5E)-, (E/Z)-Geranylacetone, 9B7RY79U9Z, 6,10-Dimethyl-5(E),9-undecadien-2-one, 6,10-dimethyl-5,9-undecadiene-2-one, DTXCID901586, trans-6,10-Dimethyl-5,9-undecadien-2-one, Geranylacetone, trans-, .alpha.,.beta.-Dihydropseudoionone, MFCD00008910, NSC 406679, 2,6-dimethylundeca-2,6-dien-10-one, 6,10-Dimethyl-undeca-5,9-dien-2-one, CAS-689-67-8, 6,10-dimethyl-(E)-5,9-undecadien-2-one, (5E)-6,10-dimethyl-2-undeca-5,9-dienone, EINECS 223-269-8, DTXSID1021586, UNII-9B7RY79U9Z, E-geranylacetone, Undecadien-2-one, 6,10-dimethyl-, 2,6-Dimethyl-2,6-undecadien-2-one, trans-, 6,10-Dimethyl-5,9-undecadien-2-one, trans-, E-geranyl acetone, 6,10-Dimethyl-5,9-undecadien-2-one, (E)-, 68228-05-7, Dihydropseudoionone, 6,10-Dimethyl-5,9-undecadien-2-one, 2,6-Dimethylundeca-2,6-dien-10-one, 6,10-Dimethyl-5,9-undec-2-one, 6,10-Dimethyl-5,9-undecadiene-2-one, , Geranyl-2-propanone, Geranylacetone(Z/E), 5, 6,10-dimethyl-, SCHEMBL112855, SCHEMBL112856, DTXSID4052053, CHEBI:67206, HY-N8446, EINECS 269-400-2, Tox21_202156, Tox21_302933, AC1127, BBL027735, LMFA11000696, NSC406679, STK709221, 6,10-dimethyl-5,9-undecadien-2-on, AKOS005522601, NSC-406679, NCGC00249179-01, NCGC00256556-01, NCGC00259705-01, TS-09793, GERANYLACETONE (MIXTURE OF ISOMERS), (5E)-6,10-dimethyl-5,9-undecen-2-one, HY-142037, CS-0144246, CS-0343195, G0236, NS00010772, EN300-125485, SR-01000526349, SR-01000526349-1, 6,10-DIMETHYL-5,9-UNDECADIEN-2-ONE [FHFI], Q27135687, 6,10-Dimethylundeca-5,9-dien-2-one (mixture of isomers), 6,10-Dimethyl-5,9-undecadien-2-one, >=97%, stabilized, FG, Geranylacetone, (E)+(Z), 97%, (Z)-isomer (nerylacetone) ca 45%
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-), Hydrocarbons
Deep Smiles C/C=CCCC=O)C)))))/CCC=CC)C
Heavy Atom Count 14.0
Classyfire Class Prenol lipids
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 230.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (5E)-6,10-dimethylundeca-5,9-dien-2-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.7
Gsk 4 400 Rule False
Molecular Formula C13H22O
Prediction Swissadme 0.0
Inchi Key HNZUNIKWNYHEJJ-FMIVXFBMSA-N
Silicos It Class Soluble
Fcsp3 0.6153846153846154
Logs -4.071
Rotatable Bond Count 6.0
Logd 3.571
Synonyms (e)-6,10-dimethyl-5,9-undecadien-2-one, alpha-beta-dihydropseudoionone, beta-dihydropseudoionone, geran ylacetone, geranyl acetone, geranyl acetone, geranylacetone, trans-geranyl acetone, trans-geranylacetone
Esol Class Soluble
Functional Groups C/C=C(/C)C, CC(C)=O, CC=C(C)C
Compound Name Geranylacetone
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 1.0
Lipinski Rule Of 5 True
Esol -2.9797716
Inchi InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+
Smiles CC(=CCC/C(=C/CCC(=O)C)/C)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids, Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Apocarotenoids, Fatty acyls

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  • 121. Outgoing r'ship FOUND_IN to/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 122. Outgoing r'ship FOUND_IN to/from Senna Hirsuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643995
  • 123. Outgoing r'ship FOUND_IN to/from Senna Occidentalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643995
  • 124. Outgoing r'ship FOUND_IN to/from Solanum Americanum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895194
  • 125. Outgoing r'ship FOUND_IN to/from Solidago Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1271
  • 126. Outgoing r'ship FOUND_IN to/from Solidago Virgaurea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1271
  • 127. 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
  • 128. Outgoing r'ship FOUND_IN to/from Stachys Byzantina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813233
  • 129. Outgoing r'ship FOUND_IN to/from Stachys Sylvatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1275
  • 130. Outgoing r'ship FOUND_IN to/from Streblus Asper (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1342
  • 131. Outgoing r'ship FOUND_IN to/from Styrax Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1731
  • 132. Outgoing r'ship FOUND_IN to/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698958
  • 133. Outgoing r'ship FOUND_IN to/from Tamarindus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700886
  • 134. Outgoing r'ship FOUND_IN to/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698249
  • 135. Outgoing r'ship FOUND_IN to/from Theobroma Cacao (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700276
  • 136. Outgoing r'ship FOUND_IN to/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644062
  • 137. Outgoing r'ship FOUND_IN to/from Tilia Cordata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699255
  • 138. Outgoing r'ship FOUND_IN to/from Trifolium Repens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700417
  • 139. Outgoing r'ship FOUND_IN to/from Triphasia Trifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699376
  • 140. Outgoing r'ship FOUND_IN to/from Triumfetta Rhomboidea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1511
  • 141. Outgoing r'ship FOUND_IN to/from Vicia Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700101
  • 142. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698383
  • 143. Outgoing r'ship FOUND_IN to/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699492
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