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
    2.7711    1.4774   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    0.7184   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349   -0.4706   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -0.8041   -1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -1.3602   -1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -1.2577   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -0.2114    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459   -0.2712    0.6765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    0.9344    0.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    1.9245    1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419   -2.3890   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    1.3590    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428    1.1900   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    2.5373   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -2.2818   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701    2.8680    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552    2.1189    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766    1.7079    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086   -2.5540   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -3.2781   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900   -1.9578   -1.6826 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