3DMET: B00407

Universal description

 
Entry B00407
Name 2-Maleylacetate; 4-Oxohex-2-enedioate; Maleylacetate
Formula C6H6O5
Weight 158.021
Canonical SMILES [OH-]C(=O)CC(=O)/C=C\C(=O)[OH-]
InChI 1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2,8,10H,3H2/q-2/b2-1-
CASRN® 24740-88-3
COMPOUND C02222
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -2
Weight 156.093
LogP(o/w) -0.171
SlogP -2.9984
LogS -0.82221
SMR 2.8778
TPSA (A2) 97.33
Number of rings 0
Number of atoms 15
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 4
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 11
Number of bonds 14
   Single bonds 10
   Rotatable single bonds 4
   Double bonds 4
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 129.875
ASA (A2) 323.406
VSA (A2) 165.426
Density 1.21739
Diameter 7
Dipole (debye) 0
Globularity 0.0607256
Potential energy (kcal/mol) -27.1218
   angle bend energy 17.2487
   electrostatic energy -65.0026
   non-bond energy -56.8571
   out-of-plane energy 0.069687
   solvation energy -307.522
   bond stretch-bend energy -2.39995
   torsion energy 3.98103
   Van del Waals energy 8.14548

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry