Ethyl Dodecanoate
PubChem CID: 7800
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| Compound Synonyms | Ethyl dodecanoate, ETHYL LAURATE, 106-33-2, Dodecanoic acid, ethyl ester, Lauric acid ethyl ester, Ethyl laurinate, Ethyl dodecylate, Lauric acid, ethyl ester, Ethyl laurate (natural), Ethyl n-dodecanote, Ethyl n-dodecanoate, dodecanoic acid ethyl ester, MFCD00015065, Ethyllaurate, FEMA No. 2441, Ethyl Laurate(Ethyl Dodecanoate), EINECS 203-386-0, UNII-F389D4MD5K, NSC 83467, F389D4MD5K, DTXSID4047044, CHEBI:87427, AI3-00645, DODECANOIC ACID,ETHYL ESTER, NSC-8912, NSC-83467, ETHYL LAURATE [MI], ETHYL LAURATE [FCC], ETHYL LAURATE [FHFI], Ethyl ester of dodecanoic acid, ETHYL LAURATE [USP-RS], DTXCID2027044, WE(2:0/12:0), ETHYL LAURATE (USP-RS), dodecanoic acid-ethyl ester, Ethyl Laurate, Ethyl dodecanoate, Dodecanoic acid ethyl ester, Ethyl ester dodecanoic acid, SCHEMBL8538, NCIOpen2_004797, ETHYL LAURATE [INCI], CHEMBL3187842, FEMA 2441, Lauric acid, ethyl ester (8CI), NSC8912, Ethyl laurate, analytical standard, AAA10633, NSC83467, Tox21_300967, LMFA07010464, Ethyl laurate, >=98%, FCC, FG, AKOS009157278, Ethyl dodecanoate, >=98.0% (GC), CS-W010400, HY-W009684, NCGC00248234-01, NCGC00254870-01, BS-14294, CAS-106-33-2, SY037739, Ethyl laurate, natural, >=98%, FCC, FG, L0013, NS00012426, D70267, EN300-1265982, Ethyl dodecanoate, Vetec(TM) reagent grade, 98%, Q18023029, F8889-6672, Ethyl laurate, United States Pharmacopeia (USP) Reference Standard, 203-386-0 |
|---|---|
| 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 | CCCCCCCCCCCC=O)OCC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Description | Present in various fruits, eg. apple, apricot, guava, melon, etc.and is also present in wheatbread, crispbread, ginger, whisky, fruit brandies and wine. flavouring agent. Ethyl dodecanoate is found in many foods, some of which are cereals and cereal products, guava, alcoholic beverages, and pomes. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75762, Q03181 |
| Iupac Name | ethyl dodecanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMXKVMNBHPAILY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9285714285714286 |
| Logs | -5.577 |
| Rotatable Bond Count | 12.0 |
| State | Liquid |
| Logd | 4.183 |
| Synonyms | Dodecanoic acid, ethyl ester, Dodecanoic acid,ethyl ester, Ethyl dodecanoate, Ethyl dodecylate, Ethyl ester dodecanoic acid, Ethyl laurate, Ethyl laurinate, Ethyl n-dodecanoate, Ethyl n-dodecanote, Ethyllaurate, FEMA 2441, Lauric acid ethyl ester, Lauric acid, ethyl ester, Lauric acid, ethyl ester (8CI), Dodecanoic acid ethyl ester, Dodecanoate ethyl ester, Ethyl laurinic acid, Laate ethyl ester, Laic acid ethyl ester, Ethyl dodecanoic acid, Ethyl N-dodecanoate, Ethyl N-dodecanote, Lauric acid, ethyl ester (8ci), ethyl dodecanoate, ethyl dodecanote, ethyl laulate, ethyl laurate |
| 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 | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Ethyl Dodecanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 228.37 |
| 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 | -4.0612312 |
| Inchi | InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3 |
| Smiles | CCCCCCCCCCCC(=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 Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
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FOUND_INto/from Annona Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699846 - 4. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699640 - 5. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248 - 6. Outgoing r'ship
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