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Ethinylestradiol
CAS: 57-63-6 | C20H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57-63-6
- Molecular Formula
- C20H24O2
- Molecular Mass
- 296.41 g/mol
Identifiers
CAS Registry Number
57-63-6
SMILES
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChI Key
BFPYWIDHMRZLRN-SLHNCBLASA-N
InChI
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
Names and Synonyms
- Ethinylestradiol Synonym
- 19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17α)- Synonym
- 19-Nor-17α-pregna-1,3,5(10)-trien-20-yne-3,17-diol Synonym
- (17α)-19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol Synonym
- Amenoron Synonym
- Chee-O-Genf Synonym
- Diogyn E Synonym
- Dyloform Synonym
- Esteed Synonym
- Estigyn Synonym
- Estinyl Synonym
- Eston-E Synonym
- Estorals Synonym
- Estradiol, 17-ethynyl- Synonym
- neo-Estrone Synonym
- Ethidol Synonym
- Ethinoral Synonym
- 17α-Ethinyl-3,17-dihydroxy-Δ1,3,5-estratriene Synonym
- Ethinylestradiol Synonym
- 17-Ethinyl-3,17-estradiol Synonym
- 17α-Ethinylestradiol Synonym
- 17α-Ethinylestra-1,3,5(10)-triene-3,17β-diol Synonym
- Ethinyloestradiol Synonym
- 17-Ethynyl-3,17-dihydroxy-1,3,5-oestratriene Synonym
- Ethynylestradiol Synonym
- 17-Ethynylestradiol Synonym
- 17-Ethynylestra-1,3,5(10)-triene-3,17β-diol Synonym
- 17α-Ethynylestra-1,3,5(10)-triene-3,17β-diol Synonym
- Eticyclin Synonym
- Eticyclol Synonym
- Etinestrol Synonym
- Etinestryl Synonym
- Etinoestryl Synonym
- Ginestrene Synonym
- Inestra Synonym
- Linoral Synonym
- Lynoral Synonym
- Menolyn Synonym
- Novestrol Synonym
- Oradiol Synonym
- Orestralyn Synonym
- Palonyl Synonym
- Perovex Synonym
- Primogyn Synonym
- Progynon C Synonym
- Primogyn C Synonym
- Primogyn M Synonym
- 17-Ethinylestradiol Synonym
- 17α-Ethinyl-17β-estradiol Synonym
- 17α-Ethinyl-1,3,5(10)-estratriene-3,17-diol Synonym
- 17α-Ethynylestradiol Synonym
- 17-Nor-17α-pregna-1,3,5-(10)-trien-20-yne-3,17-diol Synonym
- Chee-O-Gen Synonym
- Estoral Synonym
- Etistradiol Synonym
- Spanestrin Synonym
- Follicoral Synonym
- Microfollin Synonym
- 19-Nor-17α-pregna-1,3,5(10)-trien-20-yne-3,17β-diol Synonym
- Ethynyloestradiol Synonym
- Prosexol Synonym
- NSC 10973 Synonym
- Gynofen Synonym
- 17α-Ethynylestra-3,17β-diol Synonym
- Acetylene estradiol Synonym
- Novinet Synonym
- 17α-Ethinyl estradiol (EE2) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.41 g/mol | CAS Common Chemistry |
| 296.4100000000001 g/mol | RDKit | |
| Canonical SMILES | C#CC1(O)CCC2C3CCC4=CC(O)=CC=C4C3CCC21C | CAS Common Chemistry |
| InChI | InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BFPYWIDHMRZLRN-SLHNCBLASA-N | CAS Common Chemistry |
| Melting Point | 141-146 °C | CAS Common Chemistry |
| Name | Ethinylestradiol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 3.6126000000000023 | RDKit |
| 3.6126 | RDKit | |
| Molar Refractivity | 86.50660000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 296.177630008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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
Related
Related molecules
Other compounds with formula C20H24O2.
