Geranyl linoleate
PubChem CID: 91694960
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| Compound Synonyms | Geranyl linoleate, SDVRIIKZIMWDSJ-BUWFTCIHSA-N, (9Z,12Z)-(E)-3,7-Dimethylocta-2,6-dien-1-yl octadeca-9,12-dienoate |
|---|---|
| Ghose Rule | False |
| 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 | CCCCC/C=CC/C=CCCCCCCCC=O)OC/C=C/CCC=CC)C)))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E)-3,7-dimethylocta-2,6-dienyl] (9Z,12Z)-octadeca-9,12-dienoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H48O2 |
| Inchi Key | SDVRIIKZIMWDSJ-BUWFTCIHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 20.0 |
| Synonyms | geranyl linoleate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C/C=CC, CC=C(C)C, COC(C)=O |
| Compound Name | Geranyl linoleate |
| Exact Mass | 416.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 416.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28(29)30-25-24-27(4)22-20-21-26(2)3/h9-10,12-13,21,24H,5-8,11,14-20,22-23,25H2,1-4H3/b10-9-,13-12-,27-24+ |
| Smiles | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(\C)/CCC=C(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids, Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids, Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248