Geranyl butyrate
PubChem CID: 5355856
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| Compound Synonyms | Geranyl butyrate, 106-29-6, 3,7-Dimethylocta-2,6-dien-1-yl butyrate, Geraniol butyrate, Geranyl butanoate, Geranyl n-butyrate, Butanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester, FEMA No. 2512, Butyric acid geranyl ester, Geranyl butyrate (natural), Butanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-, AG 76, BUTYRIC ACID, 3,7-DIMETHYL-2,6-OCTADIENYL ESTER, (E)-, EINECS 203-381-3, 69AVH8L7KL, NSC 46146, 3,7-Dimethyl-2,6-octadienyl Butyrate, [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate, DTXSID1047152, AI3-15359, 2,6-Octadien-1-ol, 3,7-dimethyl-, butyrate, (E)-, (E)-3,7-Dimethyl-2,6-octadienyl butyrate, 3,7-Dimethyl-2,6-octadienyl butyrate, (E)-, 3,7-Dimethyl-2,6-octadienyl butanoate, (E)-, NSC-46146, NSC-70177, trans-3,7-Dimethyl-2,6-octadien-1-yl butyrate, 3,7-Dimethyl-2,6-octadien-1-yl butanoate, trans-, GERANYL BUTYRATE [FCC], GERANYL BUTYRATE [FHFI], DTXCID9027152, 2173-82-2, Butanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester, 3,7-dimethyl-2,6-octadien-1-yl butyrate, WE(8:2(2E,6E)(3Me,7Me)/4:0), 3,7-Dimethyl-2,6-octadien-1-yl Butanoate, , Butanoic acid,7-dimethyl-2,6-octadienyl ester, (E)-, Butyric acid,7-dimethyl-2,6-octadienyl ester, (E)-, UNII-69AVH8L7KL, MFCD00036538, Geranyl butyrate natural, n-Butyric acid, geranyl ester, SCHEMBL118465, SCHEMBL118466, CHEMBL3187344, CHEBI:196029, Geranyl butyrate, >=95%, FCC, NSC46146, NSC70177, Tox21_301108, LMFA07010616, 3,7-Dimethyl-2,6-octadienylButyrate, AKOS015913959, Geranyl butyrate, natural, >=95%, FG, NCGC00248290-01, NCGC00255008-01, AS-64315, CAS-106-29-6, LS-14345, NS00012495, (2E)-3,7-Dimethyl-2,6-octadienyl butyrate #, (2E)-3,7-dimethylocta-2,6-dien-1-yl butanoate, Q10864413, 3,7-Dimethylocta-2,6-dien-1-yl butyrate, mixture of isomers, Butanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-(9CI), 203-381-3 |
|---|---|
| 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 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 258.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H24O2 |
| Inchi Key | ZSBOMYJPSRFZAL-JLHYYAGUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | geranyl butanoate, geranyl butyrate, geranyl butyrate <, -n>, , geranyl n-butyrate, geranyl-n-butyrate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, COC(C)=O |
| Compound Name | Geranyl butyrate |
| Exact Mass | 224.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 224.34 |
| 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 |
| Inchi | InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+ |
| Smiles | CCCC(=O)OC/C=C(\C)/CCC=C(C)C |
| 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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