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Molecule
Androst-4-Ene-3,6,17-Trione
CAS: 2243-06-3 · C19H24O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2243-06-3
- Molecular Formula
- C19H24O3
- Molecular Mass
- 300.40 g/mol
Identifiers
CAS Registry Number
2243-06-3
SMILES
C[C@]12CCC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChI Key
PJMNEPMSGCRSRC-IEVKOWOJSA-N
InChI
InChI=1S/C19H24O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14H,3-8,10H2,1-2H3/t12-,13-,14-,18+,19-/m0/s1
Names and Synonyms
- Androst-4-Ene-3,6,17-Trione Systematic Name
- Androst-4-ene-3,6,17-trione Synonym
- 4-Androstene-3,6,17-trione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.40 g/mol | CAS Common Chemistry |
| 300.398 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(=O)CC3C4CCC(=O)C4(C)CCC3C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H24O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14H,3-8,10H2,1-2H3/t12-,13-,14-,18+,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PJMNEPMSGCRSRC-IEVKOWOJSA-N | CAS Common Chemistry |
| Melting Point | 216-217 °C | CAS Common Chemistry |
| Name | Androst-4-ene-3,6,17-trione | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 51.21 Ų | RDKit |
| LogP | 3.2664000000000017 | RDKit |
| 3.2664 | RDKit | |
| Molar Refractivity | 82.10700000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7368 | RDKit |
| 0.74 | chempirical lib | |
| Exact Mass | 300.17254462799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 300.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H24O3.
