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Molecule
Evocarpine
CAS: 15266-38-3 · C23H33NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15266-38-3
- Molecular Formula
- C23H33NO
- Molecular Mass
- 339.52 g/mol
Identifiers
CAS Registry Number
15266-38-3
SMILES
CCCC/C=CCCCCCCCc1cc(=O)c2ccccc2n1C
InChI Key
HWFYWIVOYBPLQU-SREVYHEPSA-N
InChI
InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h6-7,14-15,17-19H,3-5,8-13,16H2,1-2H3/b7-6-
Names and Synonyms
- Evocarpine Synonym
- 4(1H)-Quinolinone, 1-methyl-2-(8Z)-8-tridecen-1-yl- Synonym
- 4(1H)-Quinolone, 1-methyl-2-(8-tridecenyl)- Synonym
- 4(1H)-Quinolinone, 1-methyl-2-(8-tridecenyl)-, (Z)- Synonym
- 4(1H)-Quinolinone, 1-methyl-2-(8Z)-8-tridecenyl- Synonym
- 1-Methyl-2-(8Z)-8-tridecen-1-yl-4(1H)-quinolinone Synonym
- Evocarpine Synonym
- Euocarpine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.52 g/mol | CAS Common Chemistry |
| 339.52299999999997 g/mol | RDKit | |
| 339.523 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(N(C=2C=CC=CC12)C)CCCCCCCC=CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h6-7,14-15,17-19H,3-5,8-13,16H2,1-2H3/b7-6- | CAS Common Chemistry |
| InChI Key | InChIKey=HWFYWIVOYBPLQU-SREVYHEPSA-N | CAS Common Chemistry |
| Melting Point | 34-38 °C | CAS Common Chemistry |
| Name | Evocarpine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 6.168000000000006 | RDKit |
| 6.168 | RDKit | |
| 5.99 | chempirical lib | |
| Molar Refractivity | 109.26000000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5217 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 339.25621467600007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 339.52 g/mol. Edit any field — others recompute live.
