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January 28, 2026
C5H8O2
Datos Químicos de C5H8O2
ID
3510
Molecular Scaffold
gJq@@eLlcUTiD`@
Molecular Formula
C5H8O2
Elemental Composition %
C: 33.3333333333333%
H: 53.3333333333333%
O: 13.3333333333333%
N: 0%
Weight
100.117
Programa de Cálculo
G16
SMILES
OC[C@@H]1[C@H]2O[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8O2/c6-2-3-4-1-5(3)7-4/h3-6H,1-2H2/t3-,4-,5+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VAJWAKOAZDNXBF-ZGQXEFDQSA-N