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Molecule
Buparvaquone
CAS: 88426-33-9 · C21H26O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88426-33-9
- Molecular Formula
- C21H26O3
- Molecular Mass
- 326.44 g/mol
Identifiers
CAS Registry Number
88426-33-9
SMILES
CC(C)(C)C1CCC(CC2=C(O)C(=O)c3ccccc3C2=O)CC1
InChI Key
KLLIVCPQDTYMLC-UHFFFAOYSA-N
InChI
InChI=1S/C21H26O3/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)15-6-4-5-7-16(15)19(23)20(17)24/h4-7,13-14,24H,8-12H2,1-3H3
Names and Synonyms
- Buparvaquone Synonym
- 1,4-Naphthalenedione, 2-[[4-(1,1-dimethylethyl)cyclohexyl]methyl]-3-hydroxy- Synonym
- 2-[[4-(1,1-Dimethylethyl)cyclohexyl]methyl]-3-hydroxy-1,4-naphthalenedione Synonym
- Buparvaquone Synonym
- Butalex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.44 g/mol | CAS Common Chemistry |
| 326.43600000000015 g/mol | RDKit | |
| 326.436 g/mol | RDKit | |
| Canonical SMILES | O=C1C(O)=C(C(=O)C=2C=CC=CC12)CC3CCC(CC3)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H26O3/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)15-6-4-5-7-16(15)19(23)20(17)24/h4-7,13-14,24H,8-12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KLLIVCPQDTYMLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Buparvaquone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 5.120300000000005 | RDKit |
| 5.1203 | RDKit | |
| 4.8 | chempirical lib | |
| Molar Refractivity | 94.27780000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5238 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 326.18819469199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 326.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H26O3.
