Octyl docosanoate
PubChem CID: 80081
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| Compound Synonyms | Octyl docosanoate, 5979-98-6, EINECS 227-788-0, SCHEMBL542304, Docosanoic acid, n.-octyl ester, DTXSID40208523, NS00034239 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 353.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octyl docosanoate |
| Prediction Hob | 0.0 |
| Xlogp | 14.1 |
| Molecular Formula | C30H60O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWSXIWIELAIOBE-UHFFFAOYSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -7.773 |
| Rotatable Bond Count | 28.0 |
| Logd | 5.018 |
| Compound Name | Octyl docosanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.459 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.459 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 452.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.676109600000002 |
| Inchi | InChI=1S/C30H60O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30(31)32-29-27-25-10-8-6-4-2/h3-29H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gymnadenia Conopsea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Neolitsea Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all