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Molecule
Monopotassium Phosphoenolpyruvate
CAS: 4265-07-0 · C3H5KO6P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4265-07-0
- Molecular Formula
- C3H5KO6P
- Molecular Mass
- 207.14 g/mol
Identifiers
CAS Registry Number
4265-07-0
SMILES
C=C(OP(=O)(O)O)C(=O)O.[K]
InChI Key
RJPINWGLSYHRIW-UHFFFAOYSA-N
InChI
InChI=1S/C3H5O6P.K/c1-2(3(4)5)9-10(6,7)8;/h1H2,(H,4,5)(H2,6,7,8);
Names and Synonyms
- Monopotassium Phosphoenolpyruvate Synonym
- 2-Propenoic acid, 2-(phosphonooxy)-, potassium salt (1:1) Synonym
- Acrylic acid, 2-hydroxy-, dihydrogen phosphate, monopotassium salt Synonym
- 2-Propenoic acid, 2-(phosphonooxy)-, monopotassium salt Synonym
- Monopotassium phosphoenolpyruvate Synonym
- Phosphoenolpyruvic acid potassium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.14 g/mol | CAS Common Chemistry |
| 207.13899999999995 g/mol | RDKit | |
| 207.139 g/mol | RDKit | |
| 208.147 g/mol | chempirical lib | |
| 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 |
| 104.06 Ų | RDKit | |
| LogP | -0.6868000000000001 | RDKit |
| -0.6868 | RDKit | |
| Molar Refractivity | 35.658899999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 206.94608119000003 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 |
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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 = 207.14 g/mol. Edit any field — others recompute live.
