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Molecule
5,8,11-Eicosatriynoic Acid
CAS: 13488-22-7 · C20H28O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13488-22-7
- Molecular Formula
- C20H28O2
- Molecular Mass
- 300.44 g/mol
Identifiers
CAS Registry Number
13488-22-7
SMILES
CCCCCCCCC#CCC#CCC#CCCCC(=O)O
InChI Key
OWYNLPMPYBYKJP-UHFFFAOYSA-N
InChI
InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-8,11,14,17-19H2,1H3,(H,21,22)
Names and Synonyms
- 5,8,11-Eicosatriynoic Acid Synonym
- 5,8,11-Eicosatriynoic acid Synonym
- ETI Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | 5,8,11-Eicosatriynoic acid | CAS Common Chemistry |
| Molecular Mass | 300.44 g/mol | CAS Common Chemistry |
| 300.44199999999995 g/mol | RDKit | |
| 300.442 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCC#CCC#CCC#CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-8,11,14,17-19H2,1H3,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=OWYNLPMPYBYKJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70.5-71.5 °C | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.782300000000004 | RDKit |
| 4.7823 | RDKit | |
| Molar Refractivity | 92.04180000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.65 | RDKit |
| Exact Mass | 300.208930136 g/mol | RDKit |
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 = 300.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H28O2.
