Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C9H16
Datos Químicos de C9H16
ID
57477
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C9H16
Elemental Composition %
C: 36%
H: 64%
O: 0%
N: 0%
Weight
124.226
Programa de Cálculo
G16
SMILES
CC(C)(C)[C@@H]1C=CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-9(2,3)8-6-4-5-7-8/h4,6,8H,5,7H2,1-3H3/t8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YERUCTDRLXMVDT-MRVPVSSYSA-N