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
   -3.5271   -1.2350    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -0.5885   -0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110    0.3146    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814    0.5657    1.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646    0.9511   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    0.3823   -0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -0.1509   -2.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    0.3796    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    0.8501    1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877   -0.1817    0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -0.1638    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6049   -1.0634    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696   -2.3199    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -0.8363    1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    2.0510   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    0.9035   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241   -0.1808   -2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -0.5848   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -1.0393    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436    0.7310    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796   -0.2117    0.9803 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