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
   -3.4161   -0.2044   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947    0.2559   -0.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -0.5705    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -1.7300   -0.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -0.0576    1.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -0.2188    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -0.9903    1.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    0.4616    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920    1.1998   -0.6859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    0.3033   -0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    1.0048   -1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808   -1.2896   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3787    0.3700   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    0.1476   -2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980    1.0012    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.6240    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -1.1027    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923   -1.4970    2.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    0.2643   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    1.7177   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    1.5585   -0.9876 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