Palmitic acid, 2-(octadecyloxy)ethyl ester
PubChem CID: 545613
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| Compound Synonyms | Palmitic acid, 2-(octadecyloxy)ethyl ester, 2-octadecoxyethyl hexadecanoate, 29899-13-6, Hexadecanoic acid, 2-(octadecyloxy)ethyl ester, DTXSID90337938, ZJELZQKROOYPAX-UHFFFAOYSA-N, 2-(Octadecyloxy)ethyl palmitate #, 2-Octadecyloxy-1-O-hexadecanoylethanol |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-octadecoxyethyl hexadecanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 16.1 |
| Is Pains | False |
| Molecular Formula | C36H72O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJELZQKROOYPAX-UHFFFAOYSA-N |
| Fcsp3 | 0.9722222222222222 |
| Rotatable Bond Count | 35.0 |
| Compound Name | Palmitic acid, 2-(octadecyloxy)ethyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.548 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 552.548 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 553.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.1203078 |
| Inchi | InChI=1S/C36H72O3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38-34-35-39-36(37)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h3-35H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCOCCOC(=O)CCCCCCCCCCCCCCC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Source_db:cmaup_ingredients