1,4-Icosanediol
Basic information
- CAS
16274-31-0- Standard SMILES
CCCCCCCCCCCCCCCCC(O)CCCO- InChIKey
RAZKJGDSGFGVPZ-UHFFFAOYSA-N- Molecular formula
- C20H42O2
- Average molar mass
- 314.5 g/mol
- Monoisotopic mass
- 314.31848058
Names & identifiers
- Preferred name
- 1,4-Icosanediol
- IUPAC
- icosane-1,4-diol
- English name
- 1,4-Icosanediol
- Molecular formula
- C20H42O2
- Molecular weight
- 314.55
Names & synonyms
1,4-Icosanediolicosane-1,4-diol16274-31-01,4-Eicosanediol1,4-Icosanediol #SCHEMBL16074903DTXSID30339991RAZKJGDSGFGVPZ-UHFFFAOYSA-N
Database identifiers
- CAS
16274-31-0- PubChem CID
- 560648
- DTXSID
DTXSID30339991- Nikkaji
- J111.512J
Properties
Computed structural properties
- XLogP
- 7.9
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 18
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 194
Physicochemical properties
- Boiling point
- 426.6 · 426.6±18.0 °C(Predicted)
- Density
- 0.888 · 0.888±0.06 g/cm3(Predicted)
- pka
- 15.05 · 15.05±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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