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January 28, 2026
C5H8O2
Datos Químicos de C5H8O2
ID
1928
Molecular Scaffold
gGq@@eLzfuUP@
Molecular Formula
C5H8O2
Elemental Composition %
C: 33.3333333333333%
H: 53.3333333333333%
O: 13.3333333333333%
N: 0%
Weight
100.117
Programa de Cálculo
G16
SMILES
O[C@]1(C2)CO[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8O2/c6-5-1-4(2-5)7-3-5/h4,6H,1-3H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YHZKPUMVIOZUTH-UHFFFAOYSA-N