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Stiripentol
CAS: 49763-96-4 | C14H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
49763-96-4
Molecular Formula:
C14H18O3
Molecular Mass:
234.29 g/mol
Names and Synonyms:
Stiripentol
1-Penten-3-ol, 1-(1,3-benzodioxol-5-yl)-4,4-dimethyl-
1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol
4,4-Dimethyl-1-(3,4-methylenedioxyphenyl)-1-penten-3-ol
Stiripentol
BCX 2600
Diacomit
Identifiers:
SMILES:
CC(C)(C)C(O)C=Cc1ccc2c(c1)OCO2
InChI:
InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3
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 | 234.29 g/mol | CAS Common Chemistry |
| 234.29499999999996 g/mol | RDKit | |
| 234.125594436 g/mol | RDKit | |
| Canonical SMILES | OC(C=CC1=CC=C2OCOC2=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IBLNKMRFIPWSOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Stiripentol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 2.8355000000000015 | RDKit |
| Molar Refractivity | 67.06080000000004 | RDKit |
