methyl (E)-icos-2-enoate
PubChem CID: 14389738
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| Compound Synonyms | SCHEMBL11063598 |
|---|---|
| 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 | Wax monoesters |
| Deep Smiles | CCCCCCCCCCCCCCCCC/C=C/C=O)OC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 271.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-icos-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H40O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYHMKLURAMOAEN-FMQUCBEESA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -6.925 |
| Rotatable Bond Count | 18.0 |
| Logd | 4.605 |
| Synonyms | methyl eicosenoate |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C(=O)OC |
| Compound Name | methyl (E)-icos-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.303 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 324.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.6492038 |
| Inchi | InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h19-20H,3-18H2,1-2H3/b20-19+ |
| Smiles | CCCCCCCCCCCCCCCCC/C=C/C(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933