3DMET: B00407

Universal description

 
Entry B00407
Name 2-maleylacetate; 4-oxohex-2-enedioate; maleylacetate
Formula C6H6O5
Weight 158.108
Canonical SMILES OC(=O)CC(=O)/C=C\C(=O)O
InChI 1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-
KEGG C02222
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 158.109
LogP(o/w) -0.413
SlogP -0.329
LogS -0.30131
SMR 3.40356
TPSA (A2) 91.67
Number of rings 0
Number of atoms 17
   Chiral atoms 0
   H-bond acceptor 5
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 11
Number of bonds 16
   Single bonds 12
   Rotatable single bonds 4
   Double bonds 4
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 130.625
ASA (A2) 322.568
VSA (A2) 164.05
Density 1.2104
Diameter 7
Dipole (debye) 1.09766
Globularity 0.0889414
Potential energy (kcal/mol) -14.4827
   angle bend energy 7.48644
   electrostatic energy -38.4625
   non-bond energy -31.9774
   out-of-plane energy 0.26823
   solvation energy -21.061
   bond stretch-bend energy 0.0260409
   torsion energy 9.34859
   Van del Waals energy 6.48512