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
    3.2410    1.9957    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    0.7047    0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    0.3894   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    1.3256    0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -0.9281   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464   -0.9079   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541   -1.1164   -2.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -0.6561    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -0.4544    1.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -0.6397    0.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4847   -0.4044    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    1.7958    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579    2.6107    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    2.4917   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874   -1.7696   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -1.1092   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -1.2995   -2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -1.1022   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589    0.4252    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -0.0666    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -1.2847    1.3524 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