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January 28, 2026
C8H14
Datos Químicos de C8H14
ID
8000
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C8H14
Elemental Composition %
C: 36.3636363636364%
H: 63.6363636363636%
O: 0%
N: 0%
Weight
110.199
Programa de Cálculo
G16
SMILES
C[C@@H]1C=C(C)[C@H](C)C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H14/c1-6-4-7(2)8(3)5-6/h4,6,8H,5H2,1-3H3/t6-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OWPJONKQLQZFEP-POYBYMJQSA-N