Monomers

Dimethyl itaconate

Identifiers

IUPAC name
dimethyl 2-methylidenebutanedioate
InchI
InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h1,4H2,2-3H3
InchI Key
ZWWQRMFIZFPUAA-UHFFFAOYSA-N
SMILES
COC(=O)CC(=C)C(=O)OC
Canonical SMILES
COC(=O)CC(=C)C(=O)OC
Isomeric SMILES
COC(=O)CC(=C)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
   -3.3016    1.3513    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693    0.3549    0.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994   -0.0805    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516    0.4532   -0.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171   -1.1515    0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -1.4977    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -2.7230   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -0.4789   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -0.7105   -0.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371    0.8252    0.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218    1.8399    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543    2.3330    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    1.4413   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532    1.0390    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -0.7329    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209   -2.0371    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -3.5221   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918   -2.9736   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    2.7831   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155    1.5269   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004    1.9599    0.9599 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  1  0
  6  7  2  3
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  7 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