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Molecule
1,4-Cyclohexadiene-1-Acetic Acid, Α-[(3-Methoxy-1-Methyl-3-Oxo-1-Propen-1-Yl)Amino]-, Sodium Salt (1:1), (Αr)-
CAS: 26774-89-0 · C13H17NNaO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26774-89-0
- Molecular Formula
- C13H17NNaO4
- Molecular Mass
- 274.27 g/mol
Identifiers
CAS Registry Number
26774-89-0
SMILES
COC(=O)C=C(C)N[C@@H](C(=O)O)C1=CCC=CC1.[Na]
InChI Key
USHNGKXDKJHHRG-UTONKHPSSA-N
InChI
InChI=1S/C13H17NO4.Na/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10;/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,16,17);/t12-;/m1./s1
Names and Synonyms
- 1,4-Cyclohexadiene-1-Acetic Acid, Α-[(3-Methoxy-1-Methyl-3-Oxo-1-Propen-1-Yl)Amino]-, Sodium Salt (1:1), (Αr)- Synonym
- 1,4-Cyclohexadiene-1-acetic acid, α-[(3-methoxy-1-methyl-3-oxo-1-propen-1-yl)amino]-, sodium salt (1:1), (αR)- Synonym
- 1,4-Cyclohexadiene-1-acetic acid, α-[(2-carboxy-1-methylvinyl)amino]-, α-methyl ester, sodium salt, D- Synonym
- 1,4-Cyclohexadiene-1-acetic acid, α-[(3-methoxy-1-methyl-3-oxo-1-propenyl)amino]-, monosodium salt, (R)- Synonym
- 1,4-Cyclohexadiene-1-acetic acid, α-[(3-methoxy-1-methyl-3-oxo-1-propenyl)amino]-, monosodium salt, (αR)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.27 g/mol | CAS Common Chemistry |
| 274.272 g/mol | RDKit | |
| 275.28 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(OC)C=C(NC(C(=O)O)C1=CCC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO4.Na/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10;/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,16,17);/t12-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=USHNGKXDKJHHRG-UTONKHPSSA-N | CAS Common Chemistry |
| Name | 1,4-Cyclohexadiene-1-acetic acid, α-[(3-methoxy-1-methyl-3-oxo-1-propen-1-yl)amino]-, sodium salt (1:1), (αR)- | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 75.63 Ų | RDKit |
| LogP | 1.0016 | RDKit |
| Molar Refractivity | 72.54350000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 274.105527304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 274.27 g/mol. Edit any field — others recompute live.
