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
   -3.4564    0.9427    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748    0.1843   -0.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839    0.3542   -0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    1.1934    0.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -0.4223   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -1.2032   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -2.5248   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751   -0.5668    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -1.3046    0.7169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.7862    0.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    1.4032    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    1.4013    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923    0.2787    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9365    1.7398    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0679   -1.0537   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843    0.2823   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -3.1472   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -3.0196   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706    1.7406    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.6508    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.2848    1.6149 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