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Monopotassium Phosphoenolpyruvate
CAS: 4265-07-0 | C3H5KO6P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4265-07-0
Molecular Formula:
C3H5KO6P
Molecular Mass:
207.14 g/mol
Names and Synonyms:
Monopotassium Phosphoenolpyruvate
2-Propenoic acid, 2-(phosphonooxy)-, potassium salt (1:1)
Acrylic acid, 2-hydroxy-, dihydrogen phosphate, monopotassium salt
2-Propenoic acid, 2-(phosphonooxy)-, monopotassium salt
Monopotassium phosphoenolpyruvate
Phosphoenolpyruvic acid potassium salt
Identifiers:
SMILES:
C=C(OP(=O)(O)O)C(=O)O.[K]
InChI:
InChI=1S/C3H5O6P.K/c1-2(3(4)5)9-10(6,7)8;/h1H2,(H,4,5)(H2,6,7,8);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.14 g/mol | CAS Common Chemistry |
| 207.13899999999995 g/mol | RDKit | |
| 206.94608119000003 g/mol | RDKit | |
| Canonical SMILES | [K].O=C(O)C(OP(=O)(O)O)=C | CAS Common Chemistry |
| InChI | InChI=1S/C3H5O6P.K/c1-2(3(4)5)9-10(6,7)8;/h1H2,(H,4,5)(H2,6,7,8); | CAS Common Chemistry |
| InChI Key | InChIKey=RJPINWGLSYHRIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Monopotassium phosphoenolpyruvate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 104.06000000000002 Ų | RDKit |
| LogP | -0.6868000000000001 | RDKit |
| Molar Refractivity | 35.658899999999996 | RDKit |
