Geranyl isobutyrate
PubChem CID: 6086514
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| Compound Synonyms | Geranyl isobutyrate, 2345-26-8, Propanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester, FEMA No. 2513, Geraniol isobutyrate, Geranyl isobutyrate (natural), (E)-3,7-Dimethylocta-2,6-dien-1-yl isobutyrate, EINECS 219-062-7, [(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylpropanoate, AI3-32667, Isobutyric acid, 3,7-dimethyl-2,6-octadienyl ester, (E)-, Isobutyric acid, 3,7-dimethyl-2,6-octadienyl ester, trans-, 3,7-Dimethyl-2,6-octadienyl isobutyrate, (E)-, P6D2F72907, 3,7-Dimethyl-2,6-octadien-1-yl isobutyrate, trans-, 3,7-Dimethyl-2,6-octadienyl 2-methylpropanoate, (E)-, 2,6-Octadien-1-ol, 3,7-dimethyl-, isobutyrate, trans-, 3,7-Dimethyl-2,6-octadien-1-yl 2-methylpropanoate, trans-, GERANYL ISOBUTYRATE [FHFI], Propanoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E), geranyl isobutanoate, trans-3-7-Dimethyl-2,6-octadienyl isobutyrate, ISOBUTYRIC ACID, GERANYL ESTER, PROPIONIC ACID, 2-METHYL-, 3,7-DIMETHYL-2,6-OCTADIENYL ESTER, (E), 3,7-Dimethyl-2,6-octadienyl isobutyrate, ((2E)-3,7-dimethylocta-2,6-dienyl) 2-methylpropanoate, UNII-P6D2F72907, MFCD00026442, SCHEMBL397326, SCHEMBL397327, DTXSID8051889, CHEBI:145741, AKOS015837557, LS-14344, NS00012492, Q27286284, Z762367552, (2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL 2-METHYLPROPANOATE, 219-062-7 |
|---|---|
| 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=CCOC=O)CC)C))))))/CCC=CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 268.0 |
| 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] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGJYXQFXLSCKTP-UKTHLTGXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.48 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.3 |
| Synonyms | geranyl isobutyrate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, COC(C)=O |
| Compound Name | Geranyl isobutyrate |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -3.9693327999999997 |
| Inchi | InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9+ |
| Smiles | CC(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 | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids, Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Reptans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698440 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Sieversiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1383858 - 4. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Reference:ISBN:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Conium Maculatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1722 - 6. Outgoing r'ship
FOUND_INto/from Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697930 - 7. Outgoing r'ship
FOUND_INto/from Cymbopogon Martini (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199805/06)13:3<167::aid-ffj719>3.0.co;2-b - 8. Outgoing r'ship
FOUND_INto/from Girgensohnia Diptera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1200 - 10. Outgoing r'ship
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FOUND_INto/from Lippia Alba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701112 - 12. Outgoing r'ship
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FOUND_INto/from Smallanthus Glabratus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
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FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643539 - 21. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all