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
   -4.0009    1.0588   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158    1.1605    0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679    0.0348   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -1.0136   -0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    0.1843    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -0.9358   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -2.1555   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121   -0.7132    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8337   -1.6458   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    0.5298    0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    0.8998    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951    0.6758   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206    2.0749    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4856    0.4016    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050    0.6850    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    1.0340   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771   -2.9565   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092   -2.4317   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176    1.9133    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    0.9919    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5087    0.2074    0.0343 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