Ethyl tridecanoate
PubChem CID: 119908
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| Compound Synonyms | Ethyl tridecanoate, 28267-29-0, Tridecanoic acid ethyl ester, Tridecanoic acid, ethyl ester, EINECS 248-929-2, MFCD00008978, n-Tridecanoic acid ethyl ester, AI3-36610, DTXSID8067369, Ethyltridecanoate, ethyl tridecanoic acid, Tridecanoic acid,ethyl ester, Ethyl tridecanoate, >=99%, SCHEMBL1645398, DTXCID0037786, CHEBI:172102, AKOS015839776, HY-W127439, LS-14455, DB-047365, CS-0185671, NS00028442, T0959, D92425, Tridecanoic acid, 1,1'-((1-methylethylidene)bis(4,1-phenyleneoxy-2,1-ethanediyl)) ester, 248-929-2 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCCCCCCCCC=O)OCC |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 166.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl tridecanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJYYMNOTJXIOBP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.058 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.265 |
| Synonyms | Ethyl tridecanoic acid, ethyl tridecanoate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Ethyl tridecanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 242.4 |
| 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 | -4.422398599999999 |
| Inchi | InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h3-14H2,1-2H3 |
| Smiles | CCCCCCCCCCCCC(=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 Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108 - 2. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all