Monomers

Citraconic acid, dimethyl ester

Identifiers

IUPAC name
dimethyl (Z)-2-methylbut-2-enedioate
InchI
InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4-
InchI Key
WQEXBUQDXKPVHR-PLNGDYQASA-N
SMILES
COC(=O)/C=C(\C(=O)OC)/C
Canonical SMILES
CC(=CC(=O)OC)C(=O)OC
Isomeric SMILES
C/C(=C/C(=O)OC)/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C7H10O4
Heavy Atom Count
11
Molecular Weight
158.153
Exact Molecular Weight
158.0579
Valence Electrons
62
Radical Electrons
0
tPSA
52.6
MolLogP
0.2787
H Bond Acceptors
4
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.5911   -2.6231    2.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -2.0151    1.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986   -1.1321    1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -0.9316    2.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053   -0.5132   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    0.3146   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    0.9245   -1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431    0.6550   -2.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7700    1.8040   -1.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    2.3648   -2.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955    0.6469    0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -3.7363    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849   -2.3984    2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -2.3467    3.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2458   -0.7227   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    2.2149   -3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    3.4685   -2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    1.8713   -3.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    1.3521    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555   -0.3229    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786    1.1253    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
 10 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers