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January 28, 2026
C5H6O2
Datos Químicos de C5H6O2
ID
2025
Molecular Scaffold
dnDD@@iIglJfZjh@@
Molecular Formula
C5H6O2
Elemental Composition %
C: 38.4615384615385%
H: 46.1538461538462%
O: 15.3846153846154%
N: 0%
Weight
98.1006
Programa de Cálculo
G16
SMILES
O=C(C1)CC11OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H6O2/c6-4-1-5(2-4)3-7-5/h1-3H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PTBFFKKRXOYVTP-UHFFFAOYSA-N