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
    2.2617   -0.5136    0.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218    0.6675    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    1.6094   -0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    0.8637   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -0.0520   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    0.2166   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -0.6099   -0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191    1.4533   -0.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316   -1.3520    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -0.6911    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    1.8078   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    1.6506   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452   -1.2144    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -1.8512   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -1.9844    0.6064 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