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Geranyl tiglate

PubChem CID: 5367785

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Compound Synonyms Geranyl tiglate, 7785-33-3, Tiglic acid, geraniol ester, [(2E)-3,7-dimethylocta-2,6-dienyl] (E)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E,E)-, (E)-(E)-3,7-Dimethylocta-2,6-dien-1-yl 2-methylbut-2-enoate, cis-alpha,beta-Dimethyl acrylic acid, geraniol ester, CUP7SL28J8, (E)-3,7-Dimethyl-2,6-octadienyl 2-methylcrotonate, DTXSID9047413, 2-Butenoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester, (2E)-, 2-Butenoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester, (2E)-, Geranium extract, (2E)-3,7-Dimethyl-2,6-octadienyl (2E)-2-methyl-2-butenoate, (2E)-3,7-dimethylocta-2,6-dien-1-yl (2E)-2-methylbut-2-enoate, 61827-81-4, EINECS 232-078-9, UNII-CUP7SL28J8, Gernyl tiglate, AI3-36201, MFCD00016622, tiglic acid geranyl ester, trans-3,7-Dimethyl-2,6-octadien-1-yl cis-alpha,beta-dimethyl acrylate, 2-Butenoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E,E,E)-, (E)-GERANYL TIGLATE, SCHEMBL874195, SCHEMBL874196, GERANYL TIGLATE [FHFI], CHEMBL3186926, DTXCID7027413, FEMA NO. 4044, CHEBI:169735, TIGLIC ACID, GERANYL ESTER, Tox21_302492, LMFA07010898, 2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, 2-METHYL-2-BUTENOATE, (E,E,E)-, AKOS015836332, 2-Butenoic acid, 2(or 3)-methyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester, NCGC00256644-01, BS-49190, PD087226, CAS-7785-33-3, GERANYL (E)-2-METHYL-2-BUTENOATE, CS-0206129, G0430, NS00012506, D90767, Q27275815, cis-.alpha.,.beta.-Dimethyl acrylic acid, geraniol ester, (E)-((E)-3,7-dimethylocta-2,6-dienyl) 2-methylbut-2-enoate, TIGLIC ACID, TRANS-3,7-DIMETHYL-2,6-OCTADIENYL ESTER, 2,6-Octadien-1-ol, 3,7-dimethyl-, 2-methyl-2-butenoate, (E,E)--, trans-3,7-Dimethyl-2,6-octadien-1-yl cis-.alpha.,.beta.-dimethyl acrylate
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Acyclic monoterpenoids, Wax monoesters
Deep Smiles C/C=C/C=O)OC/C=C/CCC=CC)C)))))C))))))C
Heavy Atom Count 17.0
Classyfire Class Fatty acyls
Description It is used as a food additive .
Classyfire Subclass Fatty alcohol esters
Isotope Atom Count 0.0
Molecular Complexity 329.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [(2E)-3,7-dimethylocta-2,6-dienyl] (E)-2-methylbut-2-enoate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.7
Superclass Lipids and lipid-like molecules
Subclass Fatty alcohol esters
Gsk 4 400 Rule False
Molecular Formula C15H24O2
Prediction Swissadme 0.0
Inchi Key OGHBUHJLMHQMHS-KRDNBFTESA-N
Silicos It Class Moderately soluble
Fcsp3 0.5333333333333333
Logs -4.473
Rotatable Bond Count 7.0
Logd 4.503
Synonyms (2E)-3,7-Dimethyl-2,6-octadienyl (2E)-2-methyl-2-butenoate, (E)-3,7-Dimethyl-2,6-octadienyl 2-methylcrotonate, Cis-&alpha, ,&beta, -dimethyl acrylic acid, geraniol ester, Cis-alpha,beta-dimethyl acrylic acid, geraniol ester, Gernyl tiglate, Tiglic acid, geraniol ester, Geranyl tiglic acid, (e)-3,7-Dimethyl-2,6-octadienyl 2-methylcrotonate, cis-alpha,beta-Dimethyl acrylic acid, geraniol ester, geranyl tiglate, geranyl-tiglate
Esol Class Moderately soluble
Functional Groups C/C=C(/C)C, C/C=C(C)C(=O)OC, CC=C(C)C
Compound Name Geranyl tiglate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 236.178
Formal Charge 0.0
Monoisotopic Mass 236.178
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 236.35
Gi Absorption False
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 -4.144601
Inchi InChI=1S/C15H24O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,10H,7,9,11H2,1-5H3/b13-10+,14-6+
Smiles C/C=C(\C)/C(=O)OC/C=C(\C)/CCC=C(C)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids, Terpenoids
Defined Bond Stereocenter Count 2.0
Egan Rule True
Taxonomy Direct Parent Fatty alcohol esters
Np Classifier Superclass Monoterpenoids, Fatty esters

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  • 43. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698477
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  • 55. Outgoing r'ship FOUND_IN to/from Cucurbita Maxima (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Cymbopogon Martini (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1222
  • 57. Outgoing r'ship FOUND_IN to/from Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1113891
  • 58. Outgoing r'ship FOUND_IN to/from Erodium Cicutarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698228
  • 59. Outgoing r'ship FOUND_IN to/from Eupatorium Cannabinum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712088
  • 60. Outgoing r'ship FOUND_IN to/from Ficus Maxima (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.960268
  • 62. Outgoing r'ship FOUND_IN to/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753
  • 63. Outgoing r'ship FOUND_IN to/from Ipomoea Maxima (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Jurinea Maxima (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<63::aid-ffj614>3.0.co;2-z
  • 66. Outgoing r'ship FOUND_IN to/from Myristica Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698679
  • 67. Outgoing r'ship FOUND_IN to/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698679
  • 68. Outgoing r'ship FOUND_IN to/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3390
  • 69. Outgoing r'ship FOUND_IN to/from Pelargonium Roseum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 70. Outgoing r'ship FOUND_IN to/from Phragmites Maxima (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<63::aid-ffj614>3.0.co;2-z
  • 72. Outgoing r'ship FOUND_IN to/from Tagetes Maxima (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1682
  • 74. Outgoing r'ship FOUND_IN to/from Tephrosia Maxima (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<63::aid-ffj614>3.0.co;2-z
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