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Molecule
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
Identifiers
CAS Registry Number
24254-01-1
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 Key
XVPJEGGIGJLDQK-ZRFCQXGJSA-N
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
Names and Synonyms
- 3-Oxopregn-4-Ene-20-Carboxaldehyde Synonym
- Pregn-4-ene-20-carboxaldehyde, 3-oxo- Synonym
- 3-Oxopregn-4-ene-20-carboxaldehyde Synonym
- 3-Oxopregnen-4-ene-20-carboxaldehyde Synonym
- (20RS)-20-Methyl-3-oxopregn-4-en-21-al Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.50 g/mol | CAS Common Chemistry |
| 328.4960000000001 g/mol | RDKit | |
| 328.496 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 |
| 4.9695 | RDKit | |
| Molar Refractivity | 95.42800000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 328.240230264 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 328.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H32O2.
