Decyl isobutyrate
PubChem CID: 79555
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| Compound Synonyms | Decyl isobutyrate, Decyl 2-methylpropanoate, 5454-22-8, Propanoic acid, 2-methyl-, decyl ester, Isobutyric acid, decyl ester, Decyl isobutanoate, UNII-9R650V46IY, 9R650V46IY, EINECS 226-706-0, NSC-23060, WE(10:0/3:0(2Me)), AI3-30735, DTXSID7041833, NSC 23060, Decyl-iso-butyrate, Decyl iso-butyrate, Isobuttersauredecylester, Decyl 2-methylpropanoate #, SCHEMBL2357674, DTXCID5021833, CHEBI:179786, NSC23060, LMFA07010661, NS00033120, Q27272938, 226-706-0 |
|---|---|
| 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 | CCCCCCCCCCOC=O)CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 164.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | decyl 2-methylpropanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H28O2 |
| Inchi Key | HGOZECVJNYXKMC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | decyl 2-methylpropanoate, propanoic acid 2 methyl decyl ester |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Decyl isobutyrate |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-12-16-14(15)13(2)3/h13H,4-12H2,1-3H3 |
| Smiles | CCCCCCCCCCOC(=O)C(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Ammi Visnaga (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.912164