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
    3.1576    1.4853   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    0.9373    0.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -0.3497    0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -0.9789   -0.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848   -1.0022    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -1.1332    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -2.3463    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    0.0671    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    1.1778    0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -0.0670   -0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065    1.1013   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    2.5007   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434    1.6214   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    0.8935   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666   -0.4560    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -2.0232    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -2.4106   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727   -3.2144    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938    0.9137   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142    1.2738   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798    2.0095   -0.2617 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