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January 28, 2026
C5H8
Datos Químicos de C5H8
ID
162
Molecular Scaffold
gJp@DjYdZjdED@
Molecular Formula
C5H8
Elemental Composition %
C: 38.4615384615385%
H: 61.5384615384615%
O: 0%
N: 0%
Weight
68.1185
Programa de Cálculo
G16
SMILES
C1[C@@H]2[C@H]1CC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2/t4-,5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
MHLPKAGDPWUOOT-RFZPGFLSSA-N