3DMET: B02245

Universal description

 
Entry B02245
Name 2-heptanone; heptan-2-one; methyl n-amyl ketone
Formula C7H14O
Weight 114.187
Canonical SMILES CCCCCC(=O)C
InChI 1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
KEGG C08380
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 114.188
LogP(o/w) 1.898
SlogP 2.1557
LogS -1.68404
SMR 3.4823
TPSA (A2) 17.07
Number of rings 0
Number of atoms 22
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 8
Number of bonds 21
   Single bonds 20
   Rotatable single bonds 4
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 138.125
ASA (A2) 342.719
VSA (A2) 177.398
Density 0.8267
Diameter 6
Dipole (debye) 0.799043
Globularity 0.054401
Potential energy (kcal/mol) -0.187552
   angle bend energy 1.39428
   electrostatic energy 2.66454e-15
   non-bond energy 6.59089
   out-of-plane energy 8.05374e-08
   solvation energy -5.19975
   bond stretch-bend energy -0.151229
   torsion energy -8.77225
   Van del Waals energy 6.59089