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Etomoxir
CAS: 124083-20-1 | C17H23ClO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
124083-20-1
Molecular Formula:
C17H23ClO4
Molecular Mass:
326.82 g/mol
Names and Synonyms:
Etomoxir
2-Oxiranecarboxylic acid, 2-[6-(4-chlorophenoxy)hexyl]-, ethyl ester, (2R)-
Oxiranecarboxylic acid, 2-[6-(4-chlorophenoxy)hexyl]-, ethyl ester, (R)-
Oxiranecarboxylic acid, 2-[6-(4-chlorophenoxy)hexyl]-, ethyl ester, (2R)-
Etomoxir
(R)-(+)-Etomoxir
(R)-Ethyl 2-(6-(4-chlorophenoxy)hexyl)oxirane-2-carboxylate
Identifiers:
SMILES:
CCOC(=O)[C@@]1(CCCCCCOc2ccc(Cl)cc2)CO1
InChI:
InChI=1S/C17H23ClO4/c1-2-20-16(19)17(13-22-17)11-5-3-4-6-12-21-15-9-7-14(18)8-10-15/h7-10H,2-6,11-13H2,1H3/t17-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.82 g/mol | CAS Common Chemistry |
| 326.82000000000005 g/mol | RDKit | |
| 326.128486896 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Etomoxir | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1(OC1)CCCCCCOC2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H23ClO4/c1-2-20-16(19)17(13-22-17)11-5-3-4-6-12-21-15-9-7-14(18)8-10-15/h7-10H,2-6,11-13H2,1H3/t17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DZLOHEOHWICNIL-QGZVFWFLSA-N | CAS Common Chemistry |
| Name | Etomoxir | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.06 Ų | RDKit |
| LogP | 4.001400000000003 | RDKit |
| Molar Refractivity | 85.34800000000006 | RDKit |
