BDE Estimator

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

Predicted BDE: 100.2 kcal/mol

Similar DFT-Calculated Bonds

C=C[C@H](C)CC=C(C)C

BDE(DFT): 100.3 kcal/mol
Distance: 0.03

CCC=C1CCNCC1

BDE(DFT): 99.8 kcal/mol
Distance: 0.06

CCC=C1CCC(C)CC1

BDE(DFT): 99.9 kcal/mol
Distance: 0.06

CCC=C1CCCCC1

BDE(DFT): 99.9 kcal/mol
Distance: 0.06