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January 28, 2026
C5H8O
Datos Químicos de C5H8O
ID
465
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C5H8O
Elemental Composition %
C: 35.7142857142857%
H: 57.1428571428571%
O: 7.14285714285714%
N: 0%
Weight
84.1175
Programa de Cálculo
G16
SMILES
O[C@@H]1C=CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1,3,5-6H,2,4H2/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PSBABBDEUFNFKJ-RXMQYKEDSA-N