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January 28, 2026
C5H8O2
Datos Químicos de C5H8O2
ID
2770
Molecular Scaffold
gBP@DiVj`@
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@@H](CC1)[C@@H]1C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8O2/c6-3-4-1-2-5(4)7/h3-5,7H,1-2H2/t4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DEVRZHHIZDNETA-WHFBIAKZSA-N