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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
Names and Synonyms:
Evocarpine
4(1H)-Quinolinone, 1-methyl-2-(8Z)-8-tridecen-1-yl-
4(1H)-Quinolone, 1-methyl-2-(8-tridecenyl)-
4(1H)-Quinolinone, 1-methyl-2-(8-tridecenyl)-, (Z)-
4(1H)-Quinolinone, 1-methyl-2-(8Z)-8-tridecenyl-
1-Methyl-2-(8Z)-8-tridecen-1-yl-4(1H)-quinolinone
Evocarpine
Euocarpine
Identifiers:
SMILES:
CCCC/C=CCCCCCCCc1cc(=O)c2ccccc2n1C
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-
Key Properties
Melting Point
34-38 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.52 g/mol | CAS Common Chemistry |
| 339.52299999999997 g/mol | RDKit | |
| 339.25621467600007 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 |
| 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 |
| Molar Refractivity | 109.26000000000008 | RDKit |
