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January 28, 2026
C7H14
Datos Químicos de C7H14
ID
1359
Molecular Scaffold
eO@Hyj@
Molecular Formula
C7H14
Elemental Composition %
C: 33.3333333333333%
H: 66.6666666666667%
O: 0%
N: 0%
Weight
98.1882
Programa de Cálculo
G16
SMILES
C[C@H]1C(C)(C)[C@H]1C
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H14/c1-5-6(2)7(5,3)4/h5-6H,1-4H3/t5-,6+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZASOSNWAQIGWQT-OLQVQODUSA-N