3DMET: B01109

Universal description

 
Entry B01109
Name 1,4-cyclohexanedione
Formula C6H8O2
Weight 112.127
Canonical SMILES O=C1CCC(=O)CC1
InChI 1/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2
KEGG C08063
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 112.128
LogP(o/w) -0.6
SlogP 0.6986
LogS 0.07024
SMR 2.8482
TPSA (A2) 34.14
Number of rings 1
Number of atoms 16
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 8
Number of bonds 16
   Single bonds 14
   Rotatable single bonds 0
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 109.25
ASA (A2) 276.406
VSA (A2) 131.475
Density 1.02634
Diameter 5
Dipole (debye) 0.958786
Globularity 0.275156
Potential energy (kcal/mol) 9.33518
   angle bend energy 3.13714
   electrostatic energy -2.67236
   non-bond energy 4.40385
   out-of-plane energy 0.439564
   solvation energy -13.7802
   bond stretch-bend energy -0.159452
   torsion energy 0.915233
   Van del Waals energy 7.07622