Monomers

Fumaric acid

Identifiers

IUPAC name
(E)-but-2-enedioic acid
InchI
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
InchI Key
VZCYOOQTPOCHFL-OWOJBTEDSA-N
SMILES
OC(=O)/C=C/C(=O)O
Canonical SMILES
C(=CC(=O)O)C(=O)O
Isomeric SMILES
C(=C/C(=O)O)\C(=O)O
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C4H4O4
Heavy Atom Count
8
Molecular Weight
116.072
Exact Molecular Weight
116.011
Valence Electrons
44
Radical Electrons
0
tPSA
74.6
MolLogP
-0.2882
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

 12 11  0  0  0  0  0  0  0  0999 V2000
   -1.3304    1.4287    0.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058    0.1865    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881    0.0353    0.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513   -0.8788   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -0.9183   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    0.0868    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    1.2245    0.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -0.2115   -0.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238    2.2322    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -1.8070   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -1.8732   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    0.4947    0.1241 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
  1  9  1  0
  4 10  1  0
  5 11  1  0
  8 12  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers