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Molecule
1,1-Cyclohexanediacetic Acid Monoamide
CAS: 99189-60-3 · C10H17NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99189-60-3
- Molecular Formula
- C10H17NO3
- Molecular Mass
- 199.25 g/mol
Identifiers
CAS Registry Number
99189-60-3
SMILES
N=C(O)CC1(CC(=O)O)CCCCC1
InChI Key
QJGSJXLCJRXTRY-UHFFFAOYSA-N
InChI
InChI=1S/C10H17NO3/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H2,11,12)(H,13,14)
Names and Synonyms
- 1,1-Cyclohexanediacetic Acid Monoamide Systematic Name
- Cyclohexaneacetic acid, 1-(2-amino-2-oxoethyl)- Synonym
- Cyclohexaneacetic acid, 1-(carbamoylmethyl)- Synonym
- 1-(2-Amino-2-oxoethyl)cyclohexaneacetic acid Synonym
- 1-[(Aminocarbonyl)methyl]cyclohexaneacetic acid Synonym
- 1,1-Cyclohexanediacetic acid monoamide Synonym
- 1-(Carboxymethyl)cyclohexane-1-acetamide Synonym
- [1-(2-Amino-2-oxoethyl)cyclohexyl]acetic acid Synonym
- (1-Carbamoylmethyl-cyclohexyl)-acetic acid Synonym
- 2-[1-(Carbamoylmethyl)cyclohexyl]acetic acid Synonym
- 2-[1-(2-Amino-2-oxoethyl)cyclohexyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.25 g/mol | CAS Common Chemistry |
| 199.24999999999994 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1(CC(=O)N)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H17NO3/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H2,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=QJGSJXLCJRXTRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-145 °C | CAS Common Chemistry |
| Name | 1,1-Cyclohexanediacetic acid monoamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.38 Ų | RDKit |
| LogP | 2.33697 | RDKit |
| 2.337 | RDKit | |
| Molar Refractivity | 52.743300000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 199.120843404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 199.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H17NO3.
