3DMET: B00058

Universal description

 
Entry B00058
Name Acetone; Dimethyl ketone; 2-Propanone
Formula C3H6O
Weight 58.0419
Canonical SMILES CC(=O)C
InChI 1/C3H6O/c1-3(2)4/h1-2H3
CASRN® 67-64-1
COMPOUND C00207
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

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) 69.5
ASA (A2) 216.486
VSA (A2) 92.1507
Density 0.835683
Diameter 2
Dipole (debye) 0
Globularity 0.162482
Potential energy (kcal/mol) 1.97108
   angle bend energy 0.710454
   electrostatic energy -1.77636e-15
   non-bond energy 1.33899
   out-of-plane energy 0
   solvation energy -6.32356
   bond stretch-bend energy 0.0612604
   torsion energy -0.361746
   Van del Waals energy 1.33899

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry