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Molecule
Trendione
CAS: 4642-95-9 · C18H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4642-95-9
- Molecular Formula
- C18H20O2
- Molecular Mass
- 268.36 g/mol
Identifiers
CAS Registry Number
4642-95-9
SMILES
C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O
InChI Key
KBSXJBBFQODDTQ-RYRKJORJSA-N
InChI
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-16H,2-7H2,1H3/t15-,16+,18+/m1/s1
Names and Synonyms
- Trendione Common Name
- Estra-4,9,11-triene-3,17-dione Synonym
- 10758-25A Synonym
- Trendione Synonym
- RU 2065 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.36 g/mol | CAS Common Chemistry |
| 268.356 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(=C3C=CC4(C(=O)CCC4C3CC2)C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-16H,2-7H2,1H3/t15-,16+,18+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KBSXJBBFQODDTQ-RYRKJORJSA-N | CAS Common Chemistry |
| Melting Point | 140 °C | CAS Common Chemistry |
| Name | Trendione | 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 | 3.5375000000000023 | RDKit |
| 3.5375 | RDKit | |
| Molar Refractivity | 77.05200000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 268.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 268.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H20O2.
