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Molecule
Estr-5(10)-Ene-3,17-Dione
CAS: 3962-66-1 · C18H24O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3962-66-1
- Molecular Formula
- C18H24O2
- Molecular Mass
- 272.39 g/mol
Identifiers
CAS Registry Number
3962-66-1
SMILES
C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC(=O)CC4
InChI Key
RORYLAUXKSWMQL-CBZIJGRNSA-N
InChI
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-16H,2-10H2,1H3/t14-,15-,16+,18+/m1/s1
Names and Synonyms
- Estr-5(10)-Ene-3,17-Dione Synonym
- Estr-5(10)-ene-3,17-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.39 g/mol | CAS Common Chemistry |
| 272.38800000000003 g/mol | RDKit | |
| 272.388 g/mol | RDKit | |
| Canonical SMILES | O=C1CC2=C(CC1)C3CCC4(C(=O)CCC4C3CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-16H,2-10H2,1H3/t14-,15-,16+,18+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RORYLAUXKSWMQL-CBZIJGRNSA-N | CAS Common Chemistry |
| Melting Point | 144-146 °C | CAS Common Chemistry |
| Name | Estr-5(10)-ene-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 | 3.841400000000003 | RDKit |
| 3.8414 | RDKit | |
| Molar Refractivity | 77.17000000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 272.177630008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 272.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H24O2.
