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Molecule
Capryloylglycine
CAS: 14246-53-8 · C10H19NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14246-53-8
- Molecular Formula
- C10H19NO3
- Molecular Mass
- 201.27 g/mol
Identifiers
CAS Registry Number
14246-53-8
SMILES
CCCCCCCC(O)=NCC(=O)O
InChI Key
SAVLIIGUQOSOEP-UHFFFAOYSA-N
InChI
InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
Names and Synonyms
- Capryloylglycine Common Name
- Glycine, N-(1-oxooctyl)- Synonym
- Glycine, N-octanoyl- Synonym
- N-(1-Oxooctyl)glycine Synonym
- N-Octanoyl-glycine Synonym
- Capryloylglycine Synonym
- Lipacide C 8G Synonym
- Octanoylglycine Synonym
- 2-Octanamidoacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.27 g/mol | CAS Common Chemistry |
| 201.266 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC(=O)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=SAVLIIGUQOSOEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-103 °C | CAS Common Chemistry |
| Name | Capryloylglycine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 2.388 | RDKit |
| 2.32 | chempirical lib | |
| Molar Refractivity | 55.942600000000034 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 201.136493468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 201.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H19NO3.
