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Molecule
(+)-Estr-4-Ene-3,17-Dione
CAS: 734-32-7 · C18H24O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 734-32-7
- Molecular Formula
- C18H24O2
- Molecular Mass
- 272.39 g/mol
Identifiers
CAS Registry Number
734-32-7
SMILES
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2=O
InChI Key
JRIZOGLBRPZBLQ-QXUSFIETSA-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/h10,13-16H,2-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1
Names and Synonyms
- (+)-Estr-4-Ene-3,17-Dione Synonym
- Estr-4-ene-3,17-dione Synonym
- 3,17-Dioxo-19-norandrost-4-ene Synonym
- Δ4-Estrene-3,17-dione Synonym
- 19-Norandrost-4-ene-3,17-dione Synonym
- 19-Norandrostenedione Synonym
- (+)-19-Norandrost-4-en-3,17-dione Synonym
- d-19-Norandrost-4-ene-3,17-dione Synonym
- (+)-Estr-4-ene-3,17-dione Synonym
- (+)-19-Norandrost-4-ene-3,17-dione Synonym
- 19-Nor-4-androstenedione Synonym
- NSC 12164 Synonym
- Nordione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.39 g/mol | CAS Common Chemistry |
| 272.388 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C(CCC4(C(=O)CCC34)C)C2CC1 | 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/h10,13-16H,2-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JRIZOGLBRPZBLQ-QXUSFIETSA-N | CAS Common Chemistry |
| Melting Point | 169-170.5 °C @ Solvent: Cyclohexane | CAS Common Chemistry |
| Name | (+)-Estr-4-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 | 3.697300000000002 | RDKit |
| 3.6973 | RDKit | |
| Molar Refractivity | 77.10000000000004 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
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1
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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.
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MW = 272.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H24O2.
