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
    3.7450    0.9685    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -0.0878   -0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254   -0.2626    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910    0.5748    1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -1.3529   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366   -0.8419   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838   -0.9884   -1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4791   -0.1877    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101   -0.0276    1.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    0.2820   -0.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654    0.9295    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661    1.1332    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    1.9342   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7918    0.6754   -0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951   -2.1229    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996   -1.8724   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -0.6271   -2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -1.4731   -2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523    0.2777    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317    1.1914    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878    1.8776    0.1372 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