Ethyl pentadecanoate
PubChem CID: 38762
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| Compound Synonyms | ETHYL PENTADECANOATE, 41114-00-5, n-Pentadecanoic acid ethyl ester, Pentadecanoic acid, ethyl ester, UNII-HJ2A096Y4T, HJ2A096Y4T, EINECS 255-223-8, PENTADECANOIC ACID ETHYL ESTER, NSC-137833, Pentadecanoic acid-ethyl ester, DTXSID80194057, NSC 137833, MFCD00042872, ethyl pentadecanoic acid, SCHEMBL547039, DTXCID90116548, CHEBI:172144, Ethyl pentadecanoate, >=96.0%, NSC137833, AKOS015839791, HY-W127474, LS-14614, DB-254733, CS-0185703, NS00022159, P0868, D92032, Q27279950, 255-223-8 |
|---|---|
| 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 | CCCCCCCCCCCCCCC=O)OCC |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Description | Ethyl pentadecanoate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Ethyl pentadecanoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl pentadecanoate can be found in coriander, which makes ethyl pentadecanoate a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl pentadecanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTEYJUIKYIKULL-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9411764705882352 |
| Logs | -6.607 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.363 |
| Synonyms | Ethyl pentadecanoate, Ethylpentadecanoate, N-pentadecanoic acid ethyl ester, Pentadecanoic acid ethyl ester, Pentadecanoic acid, ethyl ester, Ethyl pentadecanoic acid, ethyl pentadecanoate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Ethyl pentadecanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 270.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.144733399999999 |
| Inchi | InChI=1S/C17H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-4-2/h3-16H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCC(=O)OCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Excelsa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1739 - 2. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248 - 3. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697965 - 4. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1990.9697893 - 5. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108 - 7. Outgoing r'ship
FOUND_INto/from Kaempferia Rotunda (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1284 - 8. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991 - 10. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933 - 11. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all