Back to Search
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
Names and Synonyms:
Gemfibrozil
Pentanoic acid, 5-(2,5-dimethylphenoxy)-2,2-dimethyl-
Valeric acid, 2,2-dimethyl-5-(2,5-xylyloxy)-
5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic acid
2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid
Gemfibrozil
CI 719
Lopid
Trialmin 900
Gevilon
Decrelip
Lopizid
Lipur
Genlip
5-[(2,5-Dimethylphenyl)oxy]-2,2-dimethylpentanoic acid
2,2-Dimethyl-5-(2,5-dimethylphenoxy)pentanoic acid
Identifiers:
SMILES:
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
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)
Key Properties
Boiling Point
158.5 °C
CAS Common Chemistry
Melting Point
62 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.34 g/mol | CAS Common Chemistry |
| 250.33799999999997 g/mol | RDKit | |
| 250.156894564 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 |
| Molar Refractivity | 72.06180000000005 | RDKit |
