Monomers

Citraconic acid

Identifiers

IUPAC name
(Z)-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-IHWYPQMZSA-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
    2.1151    1.5943    0.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    0.2911   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188   -0.1671   -0.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -0.5692   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -0.3530    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    0.8534    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711    1.9180    0.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718    0.9367    0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -1.4934   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973    1.8469    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627   -1.5917   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035    1.8449    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -1.5318    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -2.4313   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517   -1.1479   -1.0217 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