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Molecule
Gon-4-Ene-3,17-Dione, 13-Ethyl-, (±)-
CAS: 23477-67-0 · C19H26O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23477-67-0
- Molecular Formula
- C19H26O2
- Molecular Mass
- 286.42 g/mol
Identifiers
CAS Registry Number
23477-67-0
SMILES
CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2=O
InChI Key
SBLHOJQRZNGHLQ-LURQVWBWNA-N
InChI
InChI=1/C19H26O2/c1-2-19-10-9-15-14-6-4-13(20)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h11,14-17H,2-10H2,1H3/t14-,15+,16+,17-,19-/s2
Names and Synonyms
- Gon-4-Ene-3,17-Dione, 13-Ethyl-, (±)- Systematic Name
- Gon-4-ene-3,17-dione, 13-ethyl-, (±)- Synonym
- (±)-13β-Ethylgon-4-ene-3,17-dione Synonym
- (±)-3β-Ethylgon-4-ene-3,17-dione Synonym
- (±)-13-Ethylgon-4-ene-3,17-dione Synonym
- (±)-13α-Gon-4-ene-3,17-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.42 g/mol | CAS Common Chemistry |
| 286.415 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2CCC3C(CCC4(C(=O)CCC34)CC)C2CC1 | CAS Common Chemistry |
| InChI | InChI=1/C19H26O2/c1-2-19-10-9-15-14-6-4-13(20)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h11,14-17H,2-10H2,1H3/t14-,15+,16+,17-,19-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=SBLHOJQRZNGHLQ-LURQVWBWNA-N | CAS Common Chemistry |
| Name | Gon-4-ene-3,17-dione, 13-ethyl-, (±)- | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 4.087400000000003 | RDKit |
| 4.0874 | RDKit | |
| Molar Refractivity | 81.71700000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7895 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 286.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 286.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H26O2.
