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
    3.0690    1.5754    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    0.6821    0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    0.0230    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    0.2381    1.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -0.9084   -0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -1.4850   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -2.7904   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   -0.6386   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   -1.1759    0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955    0.7439   -0.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077    1.5858    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.3800    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803    2.0312    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    1.0513    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -1.7104   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   -0.3941   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -3.4481   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -3.2806    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080    2.4069    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320    1.0400    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650    2.0737   -0.8232 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