Geranyl isovalerate
PubChem CID: 5362830
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| Compound Synonyms | Geranyl isovalerate, 109-20-6, Geranyl isopentanoate, Geranyl 3-methylbutanoate, FEMA No. 2518, Isovaleric acid geranyl ester, Geranyl isovalerate (natural), OPO8694RK3, Butanoic acid, 3-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-, [(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate, EINECS 203-655-2, trans-3,7-Dimethyl-2,6-octadienyl isopentanoate, AI3-36015, Isovaleric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-, GERANYL ISOVALERATE [FCC], 2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, ISOVALERATE, (E)-, DTXSID10883184, GERANYL ISOVALERATE [FHFI], 3,7-Dimethyl-2,6-octadienyl isovalerate, (E)-, Butyric acid, 3-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-, 3,7-Dimethyl-2,6-octadien-1-yl isovalerate, trans-, 3,7-Dimethyl-2,6-octadienyl 3-methylbutanoate, (E)-, 3,7-Dimethyl-2,6-octadien-1-yl isopentanoate, trans-, Butanoic acid, 3-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester, 3,7-Dimethyl-2,6-octadien-1-yl 3-methylbutanoate, trans-, Butanoic acid, 3-methyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester, (E)-3,7-Dimethyl-2,6-octadienyl 3-methylbutanoate, WE(8:2(2E,6E)(3Me,7Me)/4:0(3Me)), ((2E)-3,7-dimethylocta-2,6-dienyl) 3-methylbutanoate, UNII-OPO8694RK3, geranyl iso-valerate, Geranyl Isovalerante, SCHEMBL309494, SCHEMBL309495, DTXCID40909063, CHEBI:172479, LMFA07010615, AKOS015899789, DB-254884, Geranyl isovalerate, >=95%, stablized, FG, NS00013024, Geranyl isovalerate, natural (US), >=95%, FG, (E)-3,7-dimethylocta-2,6-dienyl 3-methylbutanoate, Q27285778, (2E)-3,7-Dimethyl-2,6-octadienyl 3-methylbutanoate #, (E)-3,7-Dimethylocta-2,6-dien-1-yl 3-methylbutanoate, 3-methylbutanoic acid trans-3,7-dimethyl-oct-2,6-dien-1-yl ester, Butanoic acid, 3-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-(9CI), 203-655-2, InChI=1/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9 |
|---|---|
| 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 | CCCC=O)OC/C=C/CCC=CC)C)))))C)))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| 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] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOUKTGNMIRUIQN-NTEUORMPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.109 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.793 |
| Synonyms | geranyl 3-methylbutanoate, geranyl isovalerate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, COC(C)=O |
| Compound Name | Geranyl isovalerate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| 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 | -4.1289002 |
| Inchi | InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9+ |
| Smiles | CC(C)CC(=O)OC/C=C(\C)/CCC=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 | Monoterpenoids, Fatty esters |
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