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
    4.3101    0.7284   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    1.0456   -0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091    0.2875    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182   -0.6631    0.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    0.5948   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -0.1080    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    0.2399   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    1.2055   -0.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -0.4966    0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523   -0.1436   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391   -1.2543    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083   -0.3251   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645    0.8953    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841    1.4276   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    1.4541   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    0.7169   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086    0.0774    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980   -1.0534   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -0.9215    2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747   -2.0589    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -1.6486    1.3788 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