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Molecule
17-Octadecynoic Acid
CAS: 34450-18-5 · C18H32O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34450-18-5
- Molecular Formula
- C18H32O2
- Molecular Mass
- 280.45 g/mol
Identifiers
CAS Registry Number
34450-18-5
SMILES
C#CCCCCCCCCCCCCCCCC(=O)O
InChI Key
DZIILFGADWDKMF-UHFFFAOYSA-N
InChI
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1H,3-17H2,(H,19,20)
Names and Synonyms
- 17-Octadecynoic Acid Synonym
- 17-Octadecynoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.45 g/mol | CAS Common Chemistry |
| 280.45199999999994 g/mol | RDKit | |
| 280.452 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCC#C | CAS Common Chemistry |
| InChI | InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1H,3-17H2,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=DZIILFGADWDKMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 17-Octadecynoic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.555700000000005 | RDKit |
| 5.5557 | RDKit | |
| 5.78 | chempirical lib | |
| Molar Refractivity | 85.72380000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 280.240230264 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 = 280.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H32O2.
