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
   -4.0603    0.3243   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584   -0.0380   -0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    0.0508   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    0.4708   -1.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -0.3295    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -0.3157    0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    0.0791   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    0.4799   -1.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    0.0247    0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    0.4138   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -0.7983    2.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -0.3536   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652    0.3746   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213    1.3436   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794   -0.6759    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439   -0.4630   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    1.1398   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    0.8146   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -0.5846    3.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -1.8215    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -0.1358    2.3113 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