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Molecule
Curdione
CAS: 13657-68-6 · C15H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13657-68-6
- Molecular Formula
- C15H24O2
- Molecular Mass
- 236.36 g/mol
Identifiers
CAS Registry Number
13657-68-6
SMILES
C/C1=CCC[C@H](C)C(=O)C[C@@H](C(C)C)C(=O)C1
InChI Key
KDPFMRXIVDLQKX-NHFJXKHHSA-N
InChI
InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6+/t12-,13-/m0/s1
Names and Synonyms
- Curdione Common Name
- 6-Cyclodecene-1,4-dione, 6,10-dimethyl-3-(1-methylethyl)-, (3S,6E,10S)- Synonym
- 6-Cyclodecene-1,4-dione, 6,10-dimethyl-3-(1-methylethyl)-, [3S-(3R*,6E,10R*)]- Synonym
- Germacr-1(10)-ene-5,8-dione Synonym
- (3S,6E,10S)-6,10-Dimethyl-3-(1-methylethyl)-6-cyclodecene-1,4-dione Synonym
- Curdione Synonym
- (+)-Germacr-1(10)-ene-5,8-dione Synonym
- (+)-Curdione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.36 g/mol | CAS Common Chemistry |
| 236.35499999999996 g/mol | RDKit | |
| 236.355 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Curdione | CAS Common Chemistry |
| Canonical SMILES | O=C1CC(=CCCC(C(=O)CC1C(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6+/t12-,13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KDPFMRXIVDLQKX-NHFJXKHHSA-N | CAS Common Chemistry |
| Melting Point | 61.5-62.0 °C | CAS Common Chemistry |
| Name | (+)-Curdione | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 3.553200000000003 | RDKit |
| 3.5532 | RDKit | |
| Molar Refractivity | 69.73100000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7333 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 236.177630008 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 = 236.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H24O2.
