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
   -4.1059    0.3949    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283    0.7466    0.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317   -0.2089    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -1.4175    0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    0.2102    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -0.6066    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -0.1066    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -0.8255   -0.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114    1.2636    0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.8117   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -2.0603    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    1.2693    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235    0.1187   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049   -0.4532    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    1.2932    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    1.0102   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571    2.5133   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    2.3865    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792   -2.3289    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -2.6141   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -2.3968   -0.8436 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