Octadecadienyl acetate
PubChem CID: 22292269
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| Compound Synonyms | octadecadienyl acetate, SCHEMBL593500 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCCCCCCCCCCCCC/C=C/C=C/OC=O)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(1E,3E)-octadeca-1,3-dienyl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 8.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H36O2 |
| Inchi Key | CWSZPAIDAYBSIW-NBRVCOCJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | octadecadienyl acetate* |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C=C/OC(C)=O |
| Compound Name | Octadecadienyl acetate |
| Exact Mass | 308.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 308.5 |
| 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/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h16-19H,3-15H2,1-2H3/b17-16+,19-18+ |
| Smiles | CCCCCCCCCCCCCC/C=C/C=C/OC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Bidens Pilosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700039