Skip to main content
Draw

CC1=CC2C(CC1)C(C)CCC2C(C)C(=O)O

Predicted BDE: 110.1 kcal/mol

Similar DFT-Calculated Bonds

N[C@@H]1CC[C@H](C(=O)O)SC1

BDE(DFT): 109.3 kcal/mol
Distance: 0.16

O=C(O)[C@@H]1CC[C@H](O)CS1

BDE(DFT): 111.3 kcal/mol
Distance: 0.16

O=C(O)[C@@H]1CC[C@@H](O)CS1

BDE(DFT): 110.4 kcal/mol
Distance: 0.16

N[C@H]1CC[C@H](C(=O)O)SC1

BDE(DFT): 112.0 kcal/mol
Distance: 0.16

CCC1(C(=O)O)COC1

BDE(DFT): 110.5 kcal/mol
Distance: 0.18

CC1=CCC=C[C@@H]1C(=O)O

BDE(DFT): 110.4 kcal/mol
Distance: 0.19

NC1(C(=O)O)CNC1

BDE(DFT): 109.8 kcal/mol
Distance: 0.22

CNCC(=O)O

BDE(DFT): 109.5 kcal/mol
Distance: 0.22

O=C(O)C1CCSCC1

BDE(DFT): 110.8 kcal/mol
Distance: 0.22

C[C@@H](OC(F)(F)F)C(=O)O

BDE(DFT): 110.4 kcal/mol
Distance: 0.26