1-(3-Hydroxy-4-methoxyphenyl)-4,4-dimethyl-1-penten-3-ol
Basic information
- CAS
58344-41-5- Standard SMILES
COc1ccc(/C=C/C(O)C(C)(C)C)cc1O- InChIKey
OJUDKMZUVCHKMB-UHFFFAOYSA-N- Molecular formula
- C14H20O3
- Average molar mass
- 236.31 g/mol
- Monoisotopic mass
- 236.1412445
Names & identifiers
- Preferred name
- 1-(3-Hydroxy-4-methoxyphenyl)-4,4-dimethyl-1-penten-3-ol
- IUPAC
- 5-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-2-methoxyphenol
- English name
- D-865
- Molecular formula
- C14H20O3
- Molecular weight
- 236.31
Names & synonyms
DJ4WL3L9GUAC1O64AGLS-104513Phenol, 5-(4,4-dimethyl-3-hydroxy-1-pentenyl)-2-methoxy-STIRIPENTOL METABOLITE III1-(3-Hydroxy-4-methoxyphenyl)-4,4-dimethyl-1-penten-3-olPhenol, 5-(3-hydroxy-4,4-dimethyl-1-pentenyl)-2-methoxy-5-((E)-3-HYDROXY-4,4-DIMETHYLPENT-1-ENYL)-2-METHOXYPHENOLPHENOL, 5-(3-HYDROXY-4,4-DIMETHYL-1-PENTEN-1-YL)-2-METHOXY-RefChem:1969355-(4,4-Dimethyl-3-hydroxy-1-pentenyl)-2-methoxyphenol58344-41-5
Show more names
D-8655-(3-Hydroxy-4,4-dimethyl-1-pentenyl)-2-methoxyphenol
UNII-DJ4WL3L9GU
Database identifiers
- CAS
58344-41-5- PubChem CID
- 6446396
- UNII
- DJ4WL3L9GU
- Nikkaji
- J79.317E
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
- Boiling point
- 402.996 · 402.996±40.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.09 · 1.090±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.785 · 9.785±0.10(predicted)
- FDA UNII
- 4 WL3L9GU · DJ4WL3L9GU
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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