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
    3.2685    1.3823    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    0.3543   -0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -0.0519    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    0.5161    1.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -1.1337   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -1.4584    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   -2.7093    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -0.4916    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.8266    0.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    0.7898   -0.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    1.7600   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585    2.3297    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130    1.0942    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    1.5602    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851   -2.0558   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537   -0.8060   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -3.4385    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -3.0012    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    1.9336   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    2.7420    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696    1.5108    0.4530 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