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January 28, 2026
C5H8O
Datos Químicos de C5H8O
ID
652
Molecular Scaffold
gJq@@eLlcUTiD`@
Molecular Formula
C5H8O
Elemental Composition %
C: 35.7142857142857%
H: 57.1428571428571%
O: 7.14285714285714%
N: 0%
Weight
84.1175
Programa de Cálculo
G16
SMILES
C[C@@H]1[C@H]2O[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8O/c1-3-4-2-5(3)6-4/h3-5H,2H2,1H3/t3-,4-,5+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LQDVBTAWOWMJAJ-ZGQXEFDQSA-N