Octa-2,4-dienoic acid, 7-(t-butyldimethylsilyloxy-, methyl ester
PubChem CID: 5366636
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| Compound Synonyms | PNQBEJGOMBNVCW-CDKJVOIVSA-N, Octa-2,4-dienoic acid, 7-(t-butyldimethylsilyloxy-, methyl ester, Methyl 7-hydroxy-2,4-octadienoate, (E,E)-, TBDMS derivative, 2,4-Octadienoic acid, 7-(t-butyldimethylsilyloxy)-, methyl ester (E,E)-, Methyl (2E,4E)-7-([tert-butyl(dimethyl)silyl]oxy)-2,4-octadienoate # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | COC=O)/C=C/C=C/CCO[Si]CC)C)C))C)C)))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxyocta-2,4-dienoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H28O3Si |
| Inchi Key | PNQBEJGOMBNVCW-CDKJVOIVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 2,7-dimethyl-octa-2,4-dienoic-acid |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C=C/C(=O)OC, CO[Si](C)(C)C |
| Compound Name | Octa-2,4-dienoic acid, 7-(t-butyldimethylsilyloxy-, methyl ester |
| Exact Mass | 284.181 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.181 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 284.47 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H28O3Si/c1-13(18-19(6,7)15(2,3)4)11-9-8-10-12-14(16)17-5/h8-10,12-13H,11H2,1-7H3/b9-8+,12-10+ |
| Smiles | CC(C/C=C/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279