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Molecule
11,14-Eicosadienoic Acid
CAS: 2091-39-6 · C20H36O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2091-39-6
- Molecular Formula
- C20H36O2
- Molecular Mass
- 308.51 g/mol
Identifiers
CAS Registry Number
2091-39-6
SMILES
CCCCCC=CCC=CCCCCCCCCCC(=O)O
InChI Key
XSXIVVZCUAHUJO-UHFFFAOYSA-N
InChI
InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)
Names and Synonyms
- 11,14-Eicosadienoic Acid Synonym
- 11,14-Eicosadienoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.51 g/mol | CAS Common Chemistry |
| 308.506 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCCC=CCC=CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=XSXIVVZCUAHUJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 11,14-Eicosadienoic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.664700000000006 | RDKit |
| 6.6647 | RDKit | |
| 6.45 | chempirical lib | |
| Molar Refractivity | 96.22780000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 308.271530392 g/mol | RDKit |
| Boiling Point | 198 °C @ 0.08 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 308.51 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H36O2.
