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Geranyl propionate

PubChem CID: 5355853

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Compound Synonyms Geranyl propionate, 105-90-8, Geranyl propanoate, FEMA No. 2517, Geranyl propionate (natural), Propionic acid, geranyl ester, 2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, PROPANOATE, (E)-, EINECS 203-344-1, U9F1RPB24G, 2,6-Octadien-1-ol, 3,7-dimethyl-, propionate, (E)-, 2,6-Octadien-1-ol, 3,7-dimethyl-, propanoate, (2E)-, (E)-3,7-Dimethyl-2,6-octadien-1-ol propionate, [(2E)-3,7-dimethylocta-2,6-dienyl] propanoate, DTXSID8051540, AI3-24355, 2,6-Octadien-1-ol, 3,7-dimethyl-, 1-propanoate, (2E)-, 3,7-Dimethyl-2,6-octadienyl propanoate, (E)-, 3,7-Dimethyl-2,6-octadienyl propionate, (E)-, trans-3,7-Dimethyl-2,6-octadien-1-yl propionate, 3,7-Dimethyl-2,6-octadien-1-yl propanoate, trans-, DTXCID9030092, GERANYL PROPIONATE [FCC], GERANYL PROPIONATE [FHFI], 3,7-dimethyl-2,6-octadien-1-yl propionate, (E)-3,7-Dimethyl-2,6-octadienyl propionate, WE(8:2(2E,6E)(3Me,7Me)/3:0), 2,6-Octadien-1-ol,3,7-dimethyl-, 1-propanoate, (2E)-, NSC 46138, 3,7-Dimethyl-2,6-octadien-1-yl, propanoate, ((2E)-3,7-dimethylocta-2,6-dienyl) propanoate, UNII-U9F1RPB24G, geranyl-n-propanoate, Geranyl n-propanoate, Geranyl n-propionate, Propionic acid, geranyl ester (6CI), Geranyl propionate, natural, SCHEMBL356536, SCHEMBL356537, 2, 3,7-dimethyl-, propanoate, 3,6-octadien-1-yl, propanoate, NSC46138, Tox21_303994, LMFA07010614, MFCD00027009, NSC-46138, AKOS024319239, Geranyl propionate, >95%, FCC, FG, NCGC00357214-01, CAS-105-90-8, Geranyl propionate, natural, >=95%, FG, NS00012505, (2E)-3,7-Dimethyl-2,6-octadienyl propionate, D96011, trans-3,7-Dimethyl-2,6-Octadienyl propionate, (2E)-3,7-dimethylocta-2,6-dien-1-yl propanoate, (E)-3,7-Dimethyl-2,6-octadien-1-ol propanoate, (E)-3,7-Dimethylocta-2,6-dien-1-yl propionate, Q10869283, propanoic acid trans-3,7-dimethyl-oct-2,6-dien-1-ylester, 2,6-Octadien-1-ol, 3,7-dimethyl-, propionate, (E)-(8CI), 203-344-1
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 CCC=O)OC/C=C/CCC=CC)C)))))C
Heavy Atom Count 15.0
Classyfire Class Fatty acyls
Classyfire Subclass Fatty alcohol esters
Isotope Atom Count 0.0
Molecular Complexity 245.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [(2E)-3,7-dimethylocta-2,6-dienyl] propanoate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.9
Gsk 4 400 Rule True
Molecular Formula C13H22O2
Prediction Swissadme 1.0
Inchi Key BYCHQEILESTMQU-FMIVXFBMSA-N
Silicos It Class Soluble
Fcsp3 0.6153846153846154
Logs -4.415
Rotatable Bond Count 7.0
Logd 3.815
Synonyms geranyl propanoate, geranyl propionate, geranylpropionate
Esol Class Soluble
Functional Groups C/C=C(/C)C, CC=C(C)C, COC(C)=O
Compound Name Geranyl propionate
Prediction Hob Swissadme 1.0
Exact Mass 210.162
Formal Charge 0.0
Monoisotopic Mass 210.162
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 210.31
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 -3.523265399999999
Inchi InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9+
Smiles CCC(=O)OC/C=C(\C)/CCC=C(C)C
Nring 4.0
Np Classifier Biosynthetic Pathway Fatty acids, Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Monoterpenoids, Fatty esters

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