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Molecule
Palmitoylethanolamide
CAS: 544-31-0 · C18H37NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 544-31-0
- Molecular Formula
- C18H37NO2
- Molecular Mass
- 299.50 g/mol
Identifiers
CAS Registry Number
544-31-0
SMILES
CCCCCCCCCCCCCCCC(O)=NCCO
InChI Key
HXYVTAGFYLMHSO-UHFFFAOYSA-N
InChI
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)
Names and Synonyms
- Palmitoylethanolamide Common Name
- Hexadecanamide, N-(2-hydroxyethyl)- Synonym
- N-(2-Hydroxyethyl)hexadecanamide Synonym
- N-(2-Hydroxyethyl)palmitamide Synonym
- Palmidrol Synonym
- Palmitoylethanolamide Synonym
- Palmitic acid monoethanolamide Synonym
- (Hydroxyethyl)palmitamide Synonym
- Impulsin Synonym
- Palmitic monoethanolamide Synonym
- Loramine P 256 Synonym
- 2-Palmitamidoethanol Synonym
- N-Palmitoylethanolamine Synonym
- 2-(Palmitoylamino)ethanol Synonym
- N-Hexadecanoylethanolamine Synonym
- AM 3112 Synonym
- NSC 23320 Synonym
- Mackpeart DR 14V Synonym
- PEA-um Synonym
- Palmitic acid ethanolamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.50 g/mol | CAS Common Chemistry |
| 299.499 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Palmitoylethanolamide | CAS Common Chemistry |
| Canonical SMILES | O=C(NCCO)CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) | CAS Common Chemistry |
| InChI Key | InChIKey=HXYVTAGFYLMHSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98.5 °C | CAS Common Chemistry |
| Name | Palmitoylethanolamide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.82000000000001 Ų | RDKit |
| 52.82 Ų | RDKit | |
| LogP | 5.416500000000005 | RDKit |
| 5.4165 | RDKit | |
| Molar Refractivity | 92.32860000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9444 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 299.282429424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 299.50 g/mol. Edit any field — others recompute live.
