Monomers

Dimethyl citraconate

Identifiers

IUPAC name
dimethyl (E)-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-SNAWJCMRSA-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
    3.4076    1.5503    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    0.3189    0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    0.2218    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349    1.3464    0.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -1.0576    0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741   -1.3395   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539   -0.3929   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -0.8712   -0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    0.9710   -0.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    1.7631   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -2.8337   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841    1.8817    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    2.3265    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    1.5040    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -1.9254    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288    1.6150    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590    1.6142   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116    2.8340   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -3.4247    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702   -3.1593   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835   -2.9427    0.0481 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