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Molecule
Stiripentol
CAS: 49763-96-4 · C14H18O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 49763-96-4
- Molecular Formula
- C14H18O3
- Molecular Mass
- 234.29 g/mol
Identifiers
CAS Registry Number
49763-96-4
SMILES
CC(C)(C)C(O)C=Cc1ccc2c(c1)OCO2
InChI Key
IBLNKMRFIPWSOY-UHFFFAOYSA-N
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
Names and Synonyms
- Stiripentol Common Name
- 1-Penten-3-ol, 1-(1,3-benzodioxol-5-yl)-4,4-dimethyl- Synonym
- 1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol Synonym
- 4,4-Dimethyl-1-(3,4-methylenedioxyphenyl)-1-penten-3-ol Synonym
- Stiripentol Synonym
- BCX 2600 Synonym
- Diacomit Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.29 g/mol | CAS Common Chemistry |
| 234.29499999999996 g/mol | RDKit | |
| 234.295 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 |
| 2.8355 | RDKit | |
| 2.92 | chempirical lib | |
| Molar Refractivity | 67.06080000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 234.125594436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 234.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18O3.
