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January 28, 2026
C8H14
Datos Químicos de C8H14
ID
9755
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
CC[C@]1(C)C=CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H14/c1-3-8(2)6-4-5-7-8/h4,6H,3,5,7H2,1-2H3/t8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AWTXXXWIJSGLAD-MRVPVSSYSA-N