methyl (4Z,8E)-trideca-4,8,12-trienoate
PubChem CID: 5322113
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (4Z,8E)-trideca-4,8,12-trienoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C14H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBXFSJPKRGHKGL-WFKFFMJQSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.762 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.197 |
| Compound Name | methyl (4Z,8E)-trideca-4,8,12-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.8390335999999996 |
| Inchi | InChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3,6-7,10-11H,1,4-5,8-9,12-13H2,2H3/b7-6+,11-10- |
| Smiles | COC(=O)CC/C=C\CC/C=C/CCC=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients