Back to Search
Molecule
Gemfibrozil
CAS: 25812-30-0 · C15H22O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 25812-30-0
- Molecular Formula
- C15H22O3
- Molecular Mass
- 250.34 g/mol
Identifiers
CAS Registry Number
25812-30-0
SMILES
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
InChI Key
HEMJJKBWTPKOJG-UHFFFAOYSA-N
InChI
InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
Names and Synonyms
- Gemfibrozil Synonym
- Pentanoic acid, 5-(2,5-dimethylphenoxy)-2,2-dimethyl- Synonym
- Valeric acid, 2,2-dimethyl-5-(2,5-xylyloxy)- Synonym
- 5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic acid Synonym
- 2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid Synonym
- Gemfibrozil Synonym
- CI 719 Synonym
- Lopid Synonym
- Trialmin 900 Synonym
- Gevilon Synonym
- Decrelip Synonym
- Lopizid Synonym
- Lipur Synonym
- Genlip Synonym
- 5-[(2,5-Dimethylphenyl)oxy]-2,2-dimethylpentanoic acid Synonym
- 2,2-Dimethyl-5-(2,5-dimethylphenoxy)pentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.34 g/mol | CAS Common Chemistry |
| 250.33799999999997 g/mol | RDKit | |
| 250.338 g/mol | RDKit | |
| Boiling Point | 158.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C)(C)CCCOC1=CC(=CC=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=HEMJJKBWTPKOJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | Gemfibrozil | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.573240000000002 | RDKit |
| 3.5732 | RDKit | |
| 3.61 | chempirical lib | |
| Molar Refractivity | 72.06180000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 250.156894564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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
Convert
Quick conversion
MW = 250.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22O3.
