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13-Ethyl-3-Methoxygona-2,5(10)-Dien-17-One
CAS: 2322-77-2 | C20H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2322-77-2
Molecular Formula:
C20H28O2
Molecular Mass:
300.44 g/mol
Names and Synonyms:
13-Ethyl-3-Methoxygona-2,5(10)-Dien-17-One
Gona-2,5(10)-dien-17-one, 13-ethyl-3-methoxy-
13-Ethyl-3-methoxygona-2,5(10)-dien-17-one
13-β-Ethyl-3-methoxy-gona-2,5(10)-dien-17-one
Identifiers:
SMILES:
CC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC(OC)=CC4
InChI:
InChI=1S/C20H28O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,16-18H,3-4,6-12H2,1-2H3/t16-,17-,18+,20+/m1/s1
Key Properties
Melting Point
122-124 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.44 g/mol | CAS Common Chemistry |
| 300.442 g/mol | RDKit | |
| 300.208930136 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC2C3CCC4=C(CC=C(OC)C4)C3CCC12CC | CAS Common Chemistry |
| InChI | InChI=1S/C20H28O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,16-18H,3-4,6-12H2,1-2H3/t16-,17-,18+,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PQMRKLSVUBRLLQ-XSYGEPLQSA-N | CAS Common Chemistry |
| Melting Point | 122-124 °C | CAS Common Chemistry |
| Name | 13-Ethyl-3-methoxygona-2,5(10)-dien-17-one | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.802600000000004 | RDKit |
| Molar Refractivity | 87.25500000000005 | RDKit |
