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
   -3.8045    0.7790   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484    0.4656   -0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   -0.4621    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359   -1.0478    1.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -0.8165    1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -0.2419    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -0.5996    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -1.4592    1.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -0.0030   -0.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234   -0.3483    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    0.7843   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150    0.4314   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011    0.2896    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    1.8867   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3282   -1.5614    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445   -1.3308   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -0.4538    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    0.4730   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431    1.6329   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    1.1992   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093    0.3828   -1.4723 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