3-Oxo-nonadecanoic acid ethyl ester
PubChem CID: 86044196
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| Compound Synonyms | SCHEMBL3442509, ORBQEFJMHGVQEP-UHFFFAOYSA-N, 3-oxo-nonadecanoic acid ethyl ester, 3-Oxo- nonadecanoic acid ethyl ester |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 299.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 3-oxononadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Molecular Formula | C21H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORBQEFJMHGVQEP-UHFFFAOYSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -6.008 |
| Rotatable Bond Count | 19.0 |
| Logd | 4.571 |
| Compound Name | 3-Oxo-nonadecanoic acid ethyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 340.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.863397599999999 |
| Inchi | InChI=1S/C21H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24-4-2/h3-19H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCC(=O)CC(=O)OCC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients