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Molecule
2-Methacryloyloxyethyl Phosphorylcholine
CAS: 67881-98-5 · C11H22NO6P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67881-98-5
- Molecular Formula
- C11H22NO6P
- Molecular Mass
- 295.27 g/mol
Identifiers
CAS Registry Number
67881-98-5
SMILES
C=C(C)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C
InChI Key
ZSZRUEAFVQITHH-UHFFFAOYSA-N
InChI
InChI=1S/C11H22NO6P/c1-10(2)11(13)16-8-9-18-19(14,15)17-7-6-12(3,4)5/h1,6-9H2,2-5H3
Names and Synonyms
- 2-Methacryloyloxyethyl Phosphorylcholine Synonym
- 3,5,8-Trioxa-4-phosphaundec-10-en-1-aminium, 4-hydroxy-N,N,N,10-tetramethyl-9-oxo-, inner salt, 4-oxide Synonym
- 2-Methacryloyloxyethyl phosphorylcholine Synonym
- 2-(Methacryloyloxy)ethyl 2-(trimethylammonio)ethyl phosphate Synonym
- MPC Synonym
- 2-Methacryloyloxyethyl phosphatidylcholine Synonym
- PC 2118 Synonym
- M 2005 Synonym
- 2-(2-Methylprop-2-enoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.27 g/mol | CAS Common Chemistry |
| 295.272 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCOP(=O)([O-])OCC[N+](C)(C)C)C(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H22NO6P/c1-10(2)11(13)16-8-9-18-19(14,15)17-7-6-12(3,4)5/h1,6-9H2,2-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSZRUEAFVQITHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methacryloyloxyethyl phosphorylcholine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 84.89 Ų | RDKit |
| LogP | 0.31350000000000056 | RDKit |
| 0.3135 | RDKit | |
| Molar Refractivity | 68.18290000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 295.118474054 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
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 = 295.27 g/mol. Edit any field — others recompute live.
