Geranyl 2-methylbutyrate
PubChem CID: 6437648
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| Compound Synonyms | Geranyl 2-methylbutyrate, 68705-63-5, [(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate, Geranyl methylethylacetate, UNII-MRW7QH0M9I, MRW7QH0M9I, Butanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester, EINECS 272-100-4, Butanoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E)-, GERANYLMETHYLETHYLACETATE, FEMA NO. 4122, GERANYL 2-METHYLBUTANOATE, DTXSID50887489, Butanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester, GERANYL 2-METHYLBUTYRATE [FHFI], GERANYL 2-METHYLBUTYRATE, (E)-, (+/-)-GERANYL 2-METHYLBUTYRATE, (2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL 2-METHYLBUTANOATE, GERANYL 2-METHYLBUTYRATE, (+/-)-, (E)-3,7-Dimethylocta-2,6-dienyl 2-methylbutyrate, Geranyl-2-methyl butyrate, ((2E)-3,7-dimethylocta-2,6-dienyl) 2-methylbutanoate, Geranyl 2-methylbutyric acid, SCHEMBL3504611, SCHEMBL6797007, DTXCID00910276, LMFA07010894, NS00091013, Q27284204, 272-100-4 |
|---|---|
| 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 | Wax monoesters |
| Deep Smiles | CCCC=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 | 283.0 |
| 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] 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEQMAZJTEUEQJP-JLHYYAGUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.622 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.549 |
| Synonyms | Geranyl diphosphate, Geranylmethylethylacetate, Geranyl 2-methylbutyric acid, geranyl 2-methylbutyrate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, COC(C)=O |
| Compound Name | Geranyl 2-methylbutyrate |
| Kingdom | Organic compounds |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.217100199999999 |
| Inchi | InChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h8,10,14H,6-7,9,11H2,1-5H3/b13-10+ |
| Smiles | CCC(C)C(=O)OC/C=C(\C)/CCC=C(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohol esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699963 - 2. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700256 - 4. Outgoing r'ship
FOUND_INto/from Thymus Fedtschenkoi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036 - 5. Outgoing r'ship
FOUND_INto/from Thymus Kotschyanus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.854498 - 6. Outgoing r'ship
FOUND_INto/from Thymus Migricus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036