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Molecule
13-Ethyl-3-Methoxygona-2,5(10)-Dien-17-One
CAS: 2322-77-2 · C20H28O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2322-77-2
- Molecular Formula
- C20H28O2
- Molecular Mass
- 300.44 g/mol
Identifiers
CAS Registry Number
2322-77-2
SMILES
CC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC(OC)=CC4
InChI Key
PQMRKLSVUBRLLQ-XSYGEPLQSA-N
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
Names and Synonyms
- 13-Ethyl-3-Methoxygona-2,5(10)-Dien-17-One Systematic Name
- Gona-2,5(10)-dien-17-one, 13-ethyl-3-methoxy- Synonym
- 13-Ethyl-3-methoxygona-2,5(10)-dien-17-one Synonym
- 13-β-Ethyl-3-methoxy-gona-2,5(10)-dien-17-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.44 g/mol | CAS Common Chemistry |
| 300.442 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 |
| 4.8026 | RDKit | |
| Molar Refractivity | 87.25500000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 300.208930136 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 |
|---|
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.
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MW = 300.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H28O2.
