[(Z)-3-cyano-2-(octadecanoyloxymethyl)prop-2-enyl] icos-14-enoate
PubChem CID: 6325129
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 76.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-3-cyano-2-(octadecanoyloxymethyl)prop-2-enyl] icos-14-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 17.0 |
| Molecular Formula | C43H77NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYWYFOXGSYMIMO-NSXCGFGLSA-N |
| Fcsp3 | 0.8372093023255814 |
| Logs | -7.878 |
| Rotatable Bond Count | 39.0 |
| Logd | 5.301 |
| Compound Name | [(Z)-3-cyano-2-(octadecanoyloxymethyl)prop-2-enyl] icos-14-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 671.585 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 671.585 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 672.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -12.174470399999999 |
| Inchi | InChI=1S/C43H77NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)48-40-41(37-38-44)39-47-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,37H,3-10,12,14-36,39-40H2,1-2H3/b13-11?,41-37- |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)OC/C(=C/C#N)/COC(=O)CCCCCCCCCCCCC=CCCCCC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Koelreuteria Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients