3DMET: B00066

Universal description

 
Entry B00066
Name 4-Methyl-2-oxopentanoate; 2-Oxoisocaproate
Formula C6H10O3
Weight 130.063
Canonical SMILES CC(C)CC(=O)C(=O)[OH-]
InChI 1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4,8H,3H2,1-2H3/q-1
CASRN® 816-66-0
COMPOUND C00233
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 129.135
LogP(o/w) 0.872
SlogP -0.6485
LogS -1.41775
SMR 2.9469
TPSA (A2) 57.2
Number of rings 0
Number of atoms 18
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 9
Number of bonds 17
   Single bonds 15
   Rotatable single bonds 3
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 130.125
ASA (A2) 314.394
VSA (A2) 163.776
Density 1.00014
Diameter 5
Dipole (debye) 0
Globularity 0.120776
Potential energy (kcal/mol) 22.059
   angle bend energy 9.01691
   electrostatic energy 2.57875
   non-bond energy 9.93546
   out-of-plane energy 0.00093401
   solvation energy -114.715
   bond stretch-bend energy -0.96261
   torsion energy -3.30928
   Van del Waals energy 7.35671

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry