(6E,9E)-18,18-dimethoxyoctadeca-6,9-diene
PubChem CID: 5366260
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| Compound Synonyms | 9,12-Octadecadienal dimethyl acetal, (6E,9E)-18,18-dimethoxyoctadeca-6,9-diene, 1599-51-5, 9,12-Octadecadienal, dimethyl acetal, AEIAXQVKYHJVFA-MVKOLZDDSA-N, (6E,9E)-18,18-Dimethoxy-6,9-octadecadiene # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Methoxy fatty acids |
| Deep Smiles | CCCCC/C=C/C/C=C/CCCCCCCCOC))OC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 254.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6E,9E)-18,18-dimethoxyoctadeca-6,9-diene |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 7.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H38O2 |
| Inchi Key | AEIAXQVKYHJVFA-MVKOLZDDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | 9,12-octadecadienal dimethyl acetal |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, COC(C)OC |
| Compound Name | (6E,9E)-18,18-dimethoxyoctadeca-6,9-diene |
| Exact Mass | 310.287 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 310.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21-2)22-3/h8-9,11-12,20H,4-7,10,13-19H2,1-3H3/b9-8+,12-11+ |
| Smiles | CCCCC/C=C/C/C=C/CCCCCCCC(OC)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Rungia Pectinata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1197800