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Molecule
6-Methyleneandrost-4-Ene-3,17-Dione
CAS: 19457-55-7 · C20H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19457-55-7
- Molecular Formula
- C20H26O2
- Molecular Mass
- 298.43 g/mol
Identifiers
CAS Registry Number
19457-55-7
SMILES
C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChI Key
KQRGETZTRARSMA-DAELLWKTSA-N
InChI
InChI=1S/C20H26O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11,14-16H,1,4-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
Names and Synonyms
- 6-Methyleneandrost-4-Ene-3,17-Dione Systematic Name
- Androst-4-ene-3,17-dione, 6-methylene- Synonym
- 6-Methyleneandrost-4-ene-3,17-dione Synonym
- 6-Methyleneandrost-4-en-3,17-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.43 g/mol | CAS Common Chemistry |
| 298.426 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(=C)CC3C4CCC(=O)C4(C)CCC3C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H26O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11,14-16H,1,4-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KQRGETZTRARSMA-DAELLWKTSA-N | CAS Common Chemistry |
| Melting Point | 163-165 °C | CAS Common Chemistry |
| Name | 6-Methyleneandrost-4-ene-3,17-dione | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 4.253500000000004 | RDKit |
| 4.2535 | RDKit | |
| Molar Refractivity | 86.24000000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 298.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 298.43 g/mol. Edit any field — others recompute live.
