Decyl propionate
PubChem CID: 229385
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| Compound Synonyms | Decyl propionate, Decyl propanoate, 5454-19-3, n-Decyl propanoate, Propanoic acid, decyl ester, Propionic acid, decyl ester, n-Decyl n-propionate, UNII-MM6960IBE0, MM6960IBE0, EINECS 226-703-4, NSC 23057, NSC-23057, AI3-30733, DECYL PROPIONATE [FHFI], DTXSID4063905, FEMA NO. 2369, FEMA 2369, WE(10:0/3:0), Propionic acid, decyl ester (8CI), Decyl propionic acid, Propanoic acid,decylester, Decyl propionate, >=96%, SCHEMBL1052250, DTXCID3041742, CHEBI:180104, NSC23057, LMFA07010414, AKOS024354732, NS00012205, Q27284112, 226-703-4 |
|---|---|
| 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 | CCCCCCCCCCOC=O)CC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 143.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | decyl propanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUOYUOXEIKDMFT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9230769230769232 |
| Logs | -5.138 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.809 |
| Synonyms | Decyl propanoate, Decyl propionate, FEMA 2369, N-decyl n-propionate, N-decyl propanoate, Propanoic acid, decyl ester, Propionic acid, decyl ester, Propionic acid, decyl ester (8CI), Decyl propionic acid, N-Decyl N-propionate, N-Decyl propanoate, Propionic acid, decyl ester (8ci), decyl propionate |
| Substituent Name | Fatty alcohol 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 | Decyl propionate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -3.5740637999999993 |
| Inchi | InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-15-13(14)4-2/h3-12H2,1-2H3 |
| Smiles | CCCCCCCCCCOC(=O)CC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohol esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701211 - 2. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all