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Molecule
Nordihydrocapsaicin
CAS: 28789-35-7 · C17H27NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28789-35-7
- Molecular Formula
- C17H27NO3
- Molecular Mass
- 293.41 g/mol
Identifiers
CAS Registry Number
28789-35-7
SMILES
COc1cc(CN=C(O)CCCCCC(C)C)ccc1O
InChI Key
VQEONGKQWIFHMN-UHFFFAOYSA-N
InChI
InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20)
Names and Synonyms
- Nordihydrocapsaicin Common Name
- Octanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyl- Synonym
- Octanamide, 7-methyl-N-vanillyl- Synonym
- N-[(4-Hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide Synonym
- Nordihydrocapsaicin Synonym
- Norhydrocapsaicin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.41 g/mol | CAS Common Chemistry |
| 293.407 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nordihydrocapsaicin | CAS Common Chemistry |
| Canonical SMILES | O=C(NCC1=CC=C(O)C(OC)=C1)CCCCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20) | CAS Common Chemistry |
| InChI Key | InChIKey=VQEONGKQWIFHMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Nordihydrocapsaicin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.05 Ų | RDKit |
| LogP | 4.463800000000004 | RDKit |
| 4.4638 | RDKit | |
| 4.03 | chempirical lib | |
| Molar Refractivity | 86.34960000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 293.199093724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 293.41 g/mol. Edit any field — others recompute live.
