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
   -3.0975    1.6653    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899    0.6882   -0.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897    0.0578   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    0.3736    1.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5826   -0.9704   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -1.5502   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -2.8376    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -0.6950    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -1.1130    0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    0.6833    0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    1.5238    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    1.3928    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343    2.6712    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917    1.7813   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431   -0.4666   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -1.7683   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338   -3.4624   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434   -3.2412    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    1.6990   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    2.4864    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    1.0821    1.3160 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