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Molecule
Clinofibrate
CAS: 30299-08-2 · C28H36O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 30299-08-2
- Molecular Formula
- C28H36O6
- Molecular Mass
- 468.59 g/mol
Identifiers
CAS Registry Number
30299-08-2
SMILES
CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
InChI Key
BMOVQUBVGICXQN-UHFFFAOYSA-N
InChI
InChI=1S/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22)28(18-8-7-9-19-28)21-12-16-23(17-13-21)34-27(4,6-2)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,29,30)(H,31,32)
Names and Synonyms
- Clinofibrate Synonym
- 1,1-Bis[4′-(1′′-carboxy-1′′-methylpropoxy)phenyl]cyclohexane Synonym
- Butanoic acid, 2,2′-[cyclohexylidenebis(4,1-phenyleneoxy)]bis[2-methyl- Synonym
- 2,2′-[Cyclohexylidenebis(4,1-phenyleneoxy)]bis[2-methylbutanoic acid] Synonym
- S 8527 Synonym
- Clinofibrate Synonym
- Lipoclin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 468.59 g/mol | CAS Common Chemistry |
| 468.59000000000026 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(OC1=CC=C(C=C1)C2(C3=CC=C(OC(C(=O)O)(C)CC)C=C3)CCCCC2)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22)28(18-8-7-9-19-28)21-12-16-23(17-13-21)34-27(4,6-2)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,29,30)(H,31,32) | CAS Common Chemistry |
| InChI Key | InChIKey=BMOVQUBVGICXQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-146 °C | CAS Common Chemistry |
| Name | Clinofibrate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 93.06000000000002 Ų | RDKit |
| 93.06 Ų | RDKit | |
| LogP | 6.201000000000005 | RDKit |
| 6.201 | RDKit | |
| 5.95 | chempirical lib | |
| Molar Refractivity | 130.66860000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 468.2511888719999 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 |
|---|
200 ppm
180
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20
0 ppm
| 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 = 468.59 g/mol. Edit any field — others recompute live.
