[(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate
PubChem CID: 6325128
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| Compound Synonyms | [(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate, 3-O-14,15-Eicosylenoyl-1-cyano-2-methyl-1,2-propene, CHEBI:229011 |
|---|---|
| Topological Polar Surface Area | 50.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 9.3 |
| Molecular Formula | C25H43NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHNBRNPKCNRJOJ-JTJFGZBWSA-N |
| Fcsp3 | 0.76 |
| Logs | -2.317 |
| Rotatable Bond Count | 20.0 |
| Logd | 0.816 |
| Compound Name | [(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 389.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 389.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 389.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.8009688 |
| Inchi | InChI=1S/C25H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)28-23-24(2)21-22-26/h7-8,21H,3-6,9-20,23H2,1-2H3/b8-7?,24-21- |
| Smiles | CCCCCC=CCCCCCCCCCCCCC(=O)OC/C(=C\C#N)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Koelreuteria Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients