Isopropyl caprylate
PubChem CID: 21606
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| Compound Synonyms | 5458-59-3, ISOPROPYL OCTANOATE, Isopropyl n-Octanoate, isopropyl caprylate, propan-2-yl octanoate, n-Caprylic acid isopropyl ester, Octanoic acid, 1-methylethyl ester, GHK5I7U9ZD, Octanoic acid, isopropyl ester, n-Octanoic acid isopropyl ester, N-CAPRYLICACIDISOPROPYLESTER, EINECS 226-721-2, NSC-23737, WE(/2:0(1Me)/8:0), AI3-30981, DTXSID30203007, NSC 23737, UNII-GHK5I7U9ZD, 2-Propyl octanoate, MFCD00059256, iso-Propyl n-octanoate, octanoic acid isopropyl ester, SCHEMBL333276, Isopropyl octanoate, AldrichCPR, DTXCID90125498, CHEBI:179389, NSC23737, LMFA07010653, AKOS009159218, HY-W127510, LS-14024, CS-0185738, NS00012764, O0157, D91821, Q27279109, 226-721-2 |
|---|---|
| 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 | CCCCCCCC=O)OCC)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 130.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propan-2-yl octanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H22O2 |
| Inchi Key | WCGIIHOFOFCKSM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | isopropyl octanoate, isopropyl-n-octanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isopropyl caprylate |
| Exact Mass | 186.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 186.29 |
| 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/C11H22O2/c1-4-5-6-7-8-9-11(12)13-10(2)3/h10H,4-9H2,1-3H3 |
| Smiles | CCCCCCCC(=O)OC(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 Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1682