Ethyl undecanoate
PubChem CID: 12327
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| Compound Synonyms | ETHYL UNDECANOATE, 627-90-7, Undecanoic acid, ethyl ester, Ethyl undecylate, Undecanoic acid ethyl ester, Ethyl hendecanoate, Ethyl n-undecanoate, n-Undecanoic acid ethyl ester, FEMA No. 3492, UNII-Q5223I1993, EINECS 211-018-5, MFCD00008958, NSC-97265, Undecanoic acid-ethyl ester, AI3-04250, DTXSID6060846, ETHYL UNDECANOATE [FHFI], Q5223I1993, FEMA 3492, HENDECANOIC ACID, ETHYL ESTER, ethyl undecanoic acid, Ethyl undecanoate, 97%, SCHEMBL309440, DTXCID5043506, CHEBI:180101, Ethyl undecanoate, >=97%, FG, NSC97265, LMFA07010886, AKOS015839824, CS-W014923, DS-4070, FE69978, HY-W014207, DB-054285, NS00022568, U0049, Q27287011, 211-018-5 |
|---|---|
| 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 | CCCCCCCCCCC=O)OCC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Description | Ethyl undecanoate is a flavouring ingredient. It is found in coriander and alcoholic beverages such as rum, whisky and wine. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 143.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl undecanoate |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H26O2 |
| Inchi Key | IAFQYUQIAOWKSB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| State | Liquid |
| Synonyms | Ethyl hendecanoate, Ethyl n-undecanoate, Ethyl undecanoate, Ethyl undecylate, FEMA 3492, N-undecanoic acid ethyl ester, Undecanoic acid ethyl ester, Undecanoic acid, ethyl ester, Ethyl undecanoic acid, Ethyl N-undecanoate, N-Undecanoic acid ethyl ester, ethyl undecanoate |
| Substituent Name | Fatty acid ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Ethyl undecanoate |
| Kingdom | Organic compounds |
| Exact Mass | 214.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 214.34 |
| 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 |
| Inchi | InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3 |
| Smiles | CCCCCCCCCCC(=O)OCC |
| 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 Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699640 - 2. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all