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Molecule
Etomoxir
CAS: 124083-20-1 · C17H23ClO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 124083-20-1
- Molecular Formula
- C17H23ClO4
- Molecular Mass
- 326.82 g/mol
Identifiers
CAS Registry Number
124083-20-1
SMILES
CCOC(=O)[C@@]1(CCCCCCOc2ccc(Cl)cc2)CO1
InChI Key
DZLOHEOHWICNIL-QGZVFWFLSA-N
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
Names and Synonyms
- Etomoxir Common Name
- 2-Oxiranecarboxylic acid, 2-[6-(4-chlorophenoxy)hexyl]-, ethyl ester, (2R)- Synonym
- Oxiranecarboxylic acid, 2-[6-(4-chlorophenoxy)hexyl]-, ethyl ester, (R)- Synonym
- Oxiranecarboxylic acid, 2-[6-(4-chlorophenoxy)hexyl]-, ethyl ester, (2R)- Synonym
- Etomoxir Synonym
- (R)-(+)-Etomoxir Synonym
- (R)-Ethyl 2-(6-(4-chlorophenoxy)hexyl)oxirane-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.82 g/mol | CAS Common Chemistry |
| 326.82000000000005 g/mol | RDKit | |
| 326.817 g/mol | chempirical lib | |
| 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 |
| 44.76 Ų | chempirical lib | |
| LogP | 4.001400000000003 | RDKit |
| 4.0014 | RDKit | |
| Molar Refractivity | 85.34800000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 326.128486896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 326.82 g/mol. Edit any field — others recompute live.
