3DMET: B00058

Universal description

 
Entry B00058
Name acetone; dimethyl ketone; 2-propanone
Formula C3H6O
Weight 58.0794
Canonical SMILES CC(=O)C
InChI 1/C3H6O/c1-3(2)4/h1-2H3
KEGG C00207
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 58.08
LogP(o/w) 0.097
SlogP 0.5953
LogS 0.06339
SMR 1.6355
TPSA (A2) 17.07
Number of rings 0
Number of atoms 10
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 4
Number of bonds 9
   Single bonds 8
   Rotatable single bonds 0
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 69.25
ASA (A2) 215.942
VSA (A2) 92.5746
Density 0.8387
Diameter 2
Dipole (debye) 0.796424
Globularity 0.163251
Potential energy (kcal/mol) 3.67414
   angle bend energy 0.834379
   electrostatic energy -1.77636e-15
   non-bond energy 1.81829
   out-of-plane energy 1.36682e-05
   solvation energy -6.48068
   bond stretch-bend energy -0.138296
   torsion energy 0.960621
   Van del Waals energy 1.81829