1-(3-Methoxy-4-hydroxyphenyl)-4,4-dimethyl-1-penten-3-ol
Basic information
- CAS
58344-42-6- Standard SMILES
COc1cc(/C=C/C(O)C(C)(C)C)ccc1O- InChIKey
KZMOPPALPUQHAR-UHFFFAOYSA-N- Molecular formula
- C14H20O3
- Average molar mass
- 236.31 g/mol
- Monoisotopic mass
- 236.1412445
Names & identifiers
- Preferred name
- 1-(3-Methoxy-4-hydroxyphenyl)-4,4-dimethyl-1-penten-3-ol
- IUPAC
- 4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-2-methoxyphenol
- English name
- Phenol, 4-(4,4-dimethyl-3-hydroxy-1-pentenyl)-2-methoxy-
- Molecular formula
- C14H20O3
- Molecular weight
- 236.31
Names & synonyms
4-Hydroxy Stiripentol58344-42-61-(3-Methoxy-4-hydroxyphenyl)-4,4-dimethyl-1-penten-3-olp-Hydroxy StiripentolBRN 2266470AC1O64AJUNII-76999ILB2KPhenol, 4-(4,4-dimethyl-3-hydroxy-1-pentenyl)-2-methoxy-76999ILB2K4-(4,4-Dimethyl-3-hydroxy-1-pentenyl)-2-methoxyphenolLS-1045124-(3-Hydroxy-4,4-dimethyl-1-penten-1-yl)-2-methoxyphenol
Show more names
Reaxys ID: 2266470
STIRIPENTOL METABOLITE IV4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-2-methoxyphenolPhenol, 4-(3-hydroxy-4,4-dimethyl-1-pentenyl)-2-methoxy-FT-06701234-((E)-3-HYDROXY-4,4-DIMETHYLPENT-1-ENYL)-2-METHOXYPHENOLPHENOL, 4-(3-HYDROXY-4,4-DIMETHYL-1-PENTEN-1-YL)-2-METHOXY-RefChem:196939Q27266472
Database identifiers
- CAS
58344-42-6- PubChem CID
- 6446397
- UNII
- 76999ILB2K
- Nikkaji
- J570.195C
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 255
Physicochemical properties
- Melting point
- 108 · 108-110°C
- Boiling point
- 338.77 °C · 338.77°C (rough estimate)
- Density
- 1.0717 · 1.0717 (rough estimate)
- refractive index
- 1.58 · 1.5800 (estimate)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Solid
- pka
- 9.997 · 9.997±0.35(predicted)
- color
- White to Pale Yellow
- Stability
- Light Sensitive
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 76999 ILB2K · 76999ILB2K
Chemistry & industry
Applications
UsesThe active metabolite of Stiripentol.
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