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Molecule
Estra-4,9-Diene-3,17-Dione
CAS: 5173-46-6 · C18H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5173-46-6
- Molecular Formula
- C18H22O2
- Molecular Mass
- 270.37 g/mol
Identifiers
CAS Registry Number
5173-46-6
SMILES
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O
InChI Key
BHTWZQKERRCPRZ-RYRKJORJSA-N
InChI
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-16H,2-9H2,1H3/t15-,16+,18+/m1/s1
Names and Synonyms
- Estra-4,9-Diene-3,17-Dione Systematic Name
- Estra-4,9-diene-3,17-dione Synonym
- 19-Norandrosta-4,9-diene-3,17-dione Synonym
- Trena Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.37 g/mol | CAS Common Chemistry |
| 270.37199999999996 g/mol | RDKit | |
| 270.372 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(=C3CCC4(C(=O)CCC4C3CC2)C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-16H,2-9H2,1H3/t15-,16+,18+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BHTWZQKERRCPRZ-RYRKJORJSA-N | CAS Common Chemistry |
| Melting Point | 130-131 °C | CAS Common Chemistry |
| Name | Estra-4,9-diene-3,17-dione | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 3.7615000000000025 | RDKit |
| 3.7615 | RDKit | |
| Molar Refractivity | 77.14600000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 270.161979944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 270.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H22O2.
