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Molecule
[10]-Shogaol
CAS: 36752-54-2 · C21H32O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36752-54-2
- Molecular Formula
- C21H32O3
- Molecular Mass
- 332.48 g/mol
Identifiers
CAS Registry Number
36752-54-2
SMILES
CCCCCCCCCC=CC(=O)CCc1ccc(O)c(OC)c1
InChI Key
FADFGCOCHHNRHF-UHFFFAOYSA-N
InChI
InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3
Names and Synonyms
- [10]-Shogaol Common Name
- 4-Tetradecen-3-one, 1-(4-hydroxy-3-methoxyphenyl)- Synonym
- 1-(4-Hydroxy-3-methoxyphenyl)-4-tetradecen-3-one Synonym
- [10]-Shogaol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.48 g/mol | CAS Common Chemistry |
| 332.4840000000001 g/mol | RDKit | |
| 332.484 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CCCCCCCCCC)CCC1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FADFGCOCHHNRHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [10]-Shogaol | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 5.599400000000007 | RDKit |
| 5.5994 | RDKit | |
| 5.59 | chempirical lib | |
| Molar Refractivity | 99.73680000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 332.23514488399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 332.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H32O3.
