Ethyl 9-hexadecenoate
PubChem CID: 5364759
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| Compound Synonyms | Ethyl 9-hexadecenoate, ethyl hexadec-9-enoate, Palmitelaidic acid ethyl ester, 54546-22-4, ethyl (E)-hexadec-9-enoate, 68862-27-1, Ethyl 9(E)-hexadecenoate, WE(2:0/16:1(9E)), 9-Hexadecenoic acid, ethyl ester, PALMITELAIDICACIDETHYLESTER, NSC-122038, ethyl e-9-hexadecenoate, (E)-ethyl hexadec-9-enoate, Ethyl (9E)-9-hexadecenoate, SCHEMBL358161, QSPL 076, LMFA07010633, NSC122038, LS-14688, HY-166166 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl (E)-hexadec-9-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Molecular Formula | C18H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JELGPLUONQGOHF-MDZDMXLPSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.625 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.913 |
| Compound Name | Ethyl 9-hexadecenoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 282.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.9735016 |
| Inchi | InChI=1S/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h9-10H,3-8,11-17H2,1-2H3/b10-9+ |
| Smiles | CCCCCC/C=C/CCCCCCCC(=O)OCC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients