Monomers

Mesaconic acid

Identifiers

IUPAC name
(E)-2-methylbut-2-enedioic acid
InchI
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
InchI Key
HNEGQIOMVPPMNR-NSCUHMNNSA-N
SMILES
OC(=O)/C=C(/C(=O)O)\C
Canonical SMILES
CC(=CC(=O)O)C(=O)O
Isomeric SMILES
C/C(=C\C(=O)O)/C(=O)O
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C5H6O4
Heavy Atom Count
9
Molecular Weight
130.099
Exact Molecular Weight
130.0266
Valence Electrons
50
Radical Electrons
0
tPSA
74.6
MolLogP
0.1019
H Bond Acceptors
2
H Bond Donors
2
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 15 14  0  0  0  0  0  0  0  0999 V2000
    3.3337   -0.1376   -0.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913   -0.3619    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -0.9696    1.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013    0.1122   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764    0.0358   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -0.5626    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668   -1.1195    1.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   -0.5689    0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    0.6616   -1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -0.5317    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    0.6410   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -0.9180    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    1.4199   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930    1.0813   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638   -0.1935   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  1 10  1  0
  4 11  1  0
  8 12  1  0
  9 13  1  0
  9 14  1  0
  9 15  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers