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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
77513
Molecular Scaffold
gGp@Di[GUjj@@
Molecular Formula
C9H14
Elemental Composition %
C: 39.1304347826087%
H: 60.8695652173913%
O: 0%
N: 0%
Weight
122.21
Programa de Cálculo
G16
SMILES
C[C@@H]1[C@@]2(C)C=C[C@]1(C)C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-7-8(2)4-5-9(7,3)6-8/h4-5,7H,6H2,1-3H3/t7-,8-,9+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QOAPCBSRIWYRPS-PSVAKVPMSA-N