Ethyl nonadecanoate
PubChem CID: 29008
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| Compound Synonyms | ETHYL NONADECANOATE, 18281-04-4, n-Nonadecanoic acid ethyl ester, Nonadecanoic acid, ethyl ester, NONADECANOIC ACID ETHYL ESTER, Pendadecanal, MFCD00026690, Ethyl n-Nonadecanoate, Ethyl nonadecanoate #, QSPL 081, QSPL 087, SCHEMBL2145618, DTXSID90171334, N-NONADECANOICACIDETHYLESTER, NSC136559, AKOS015839821, HY-W127395, NSC 136559, NSC-136559, AS-60191, DB-044474, CS-0185631, N0459, D91713 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCCCCCCCCCCCCC=O)OCC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 238.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl nonadecanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H42O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICVYQLQYVCXJNE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9523809523809524 |
| Logs | -7.03 |
| Rotatable Bond Count | 19.0 |
| Logd | 4.545 |
| Synonyms | ethyl nonadecanoate |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Ethyl nonadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.318 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.318 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 326.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.595703 |
| Inchi | InChI=1S/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-4-2/h3-20H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCCCCC(=O)OCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933