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
    3.9596    1.2755   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    1.2734    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    0.1500    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -0.9295   -0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    0.2885    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -0.7167    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -0.5167    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227   -1.4937    0.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    0.7284    0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.9564    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -2.0789   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293    2.2406   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000    1.2610    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957    0.4096   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    1.2718    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442    0.1043    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3856    1.2734   -0.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    1.8420    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -2.8325   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443   -2.3774    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -2.1292   -1.0568 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