3DMET: B00066

Universal description

 
Entry B00066
Name 4-methyl-2-oxopentanoate; 2-oxoisocaproate
Formula C6H10O3
Weight 130.142
Canonical SMILES CC(C)CC(=O)C(=O)O
InChI 1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
KEGG C00233
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 130.143
LogP(o/w) 0.751
SlogP 0.6862
LogS -1.1573
SMR 3.20978
TPSA (A2) 54.37
Number of rings 0
Number of atoms 19
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 9
Number of bonds 18
   Single bonds 16
   Rotatable single bonds 3
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 128
ASA (A2) 316.716
VSA (A2) 160.978
Density 1.01674
Diameter 5
Dipole (debye) 0.487734
Globularity 0.110076
Potential energy (kcal/mol) 14.5179
   angle bend energy 4.50016
   electrostatic energy 3.49147
   non-bond energy 11.0905
   out-of-plane energy 0.014418
   solvation energy -11.5543
   bond stretch-bend energy -0.241704
   torsion energy -2.29442
   Van del Waals energy 7.59905