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
    4.1333    0.5554   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    0.8360   -0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543   -0.0888   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832   -1.2935   -0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    0.2577   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105   -0.6319   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178   -0.1960   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9526   -1.0279   -0.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    1.1360   -0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6889    1.6132   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151   -2.0700    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137    0.9166   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983    1.1929    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -0.5147   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678    1.3194   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313    2.4525    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    2.0642   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    0.8243   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307   -2.5079   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -2.6454    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419   -2.1920    0.9917 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