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3-Oxopregn-4-Ene-20-Carboxaldehyde
CAS: 24254-01-1 | C22H32O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24254-01-1
Molecular Formula:
C22H32O2
Molecular Mass:
328.50 g/mol
Names and Synonyms:
3-Oxopregn-4-Ene-20-Carboxaldehyde
Pregn-4-ene-20-carboxaldehyde, 3-oxo-
3-Oxopregn-4-ene-20-carboxaldehyde
3-Oxopregnen-4-ene-20-carboxaldehyde
(20RS)-20-Methyl-3-oxopregn-4-en-21-al
Identifiers:
SMILES:
CC(C=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI:
InChI=1S/C22H32O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20H,4-11H2,1-3H3/t14?,17-,18+,19-,20-,21-,22+/m0/s1
Key Properties
Melting Point
156-158 °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 | 328.50 g/mol | CAS Common Chemistry |
| 328.4960000000001 g/mol | RDKit | |
| 328.240230264 g/mol | RDKit | |
| Canonical SMILES | O=CC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C22H32O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20H,4-11H2,1-3H3/t14?,17-,18+,19-,20-,21-,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XVPJEGGIGJLDQK-ZRFCQXGJSA-N | CAS Common Chemistry |
| Melting Point | 156-158 °C | CAS Common Chemistry |
| Name | 3-Oxopregn-4-ene-20-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 4.969500000000005 | RDKit |
| Molar Refractivity | 95.42800000000005 | RDKit |
