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Molecule
3-(Carbamoylmethyl)-5-Methylhexanoic Acid
CAS: 181289-15-6 · C9H17NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 181289-15-6
- Molecular Formula
- C9H17NO3
- Molecular Mass
- 187.24 g/mol
Identifiers
CAS Registry Number
181289-15-6
SMILES
CC(C)CC(CC(=N)O)CC(=O)O
InChI Key
NPDKTSLVWGFPQG-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NO3/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)
Names and Synonyms
- 3-(Carbamoylmethyl)-5-Methylhexanoic Acid Synonym
- Hexanoic acid, 3-(2-amino-2-oxoethyl)-5-methyl- Synonym
- 3-(2-Amino-2-oxoethyl)-5-methylhexanoic acid Synonym
- 3-(Carbamoylmethyl)-5-methylhexanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.24 g/mol | CAS Common Chemistry |
| 187.23899999999998 g/mol | RDKit | |
| 187.239 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(CC(=O)N)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO3/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=NPDKTSLVWGFPQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-110 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 3-(Carbamoylmethyl)-5-methylhexanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.38 Ų | RDKit |
| LogP | 2.0487699999999998 | RDKit |
| 2.0488 | RDKit | |
| 1.93 | chempirical lib | |
| Molar Refractivity | 50.17030000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 187.120843404 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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| 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 = 187.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H17NO3.
