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
    3.2360    0.4900    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196    0.1111    0.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -0.6042    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -0.9633    1.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416   -0.9742   -1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -0.2068   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.5454   -2.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257   -0.2449   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400    0.4404   -0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -0.9950    0.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -1.0957    1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -0.2653    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    0.7925    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475    1.3946    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -0.8365   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -2.0582   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088    0.5760   -3.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206    1.1381   -2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095   -1.0129    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.3274    2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563   -2.1151    2.0705 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