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Molecule
Decanoic Acid, 2-(4-Methyl-5-Thiazolyl)Ethyl Ester
CAS: 101426-31-7 · C16H27NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 101426-31-7
- Molecular Formula
- C16H27NO2S
- Molecular Mass
- 297.46 g/mol
Identifiers
CAS Registry Number
101426-31-7
SMILES
CCCCCCCCCC(=O)OCCc1scnc1C
InChI Key
RUOLKIITSCGKJQ-UHFFFAOYSA-N
InChI
InChI=1S/C16H27NO2S/c1-3-4-5-6-7-8-9-10-16(18)19-12-11-15-14(2)17-13-20-15/h13H,3-12H2,1-2H3
Names and Synonyms
- Decanoic Acid, 2-(4-Methyl-5-Thiazolyl)Ethyl Ester Systematic Name
- Decanoic acid, 2-(4-methyl-5-thiazolyl)ethyl ester Synonym
- 2-(4-Methyl-1,3-thiazol-5-yl)ethyl decanoate Synonym
- 2-(4-Methyl-5-thiazolyl)ethyl decanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.46 g/mol | CAS Common Chemistry |
| 297.464 g/mol | RDKit | |
| 299.35 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCC=1SC=NC1C)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H27NO2S/c1-3-4-5-6-7-8-9-10-16(18)19-12-11-15-14(2)17-13-20-15/h13H,3-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RUOLKIITSCGKJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Decanoic acid, 2-(4-methyl-5-thiazolyl)ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 4.677920000000004 | RDKit |
| 4.6779 | RDKit | |
| 4.44 | chempirical lib | |
| Molar Refractivity | 84.12400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 297.176250104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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20
0 ppm
| 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.
External Resources
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MW = 297.46 g/mol. Edit any field — others recompute live.
