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
    3.7282   -1.1460    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255   -0.3583   -0.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592   -0.0245   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -0.4304    0.9596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222    0.8074   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125    1.0649   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    2.3144   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -0.0523   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   -1.2190   -0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    0.1679    0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5395   -0.9594    0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163   -0.6231    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -2.1242   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -1.1839    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    0.2158   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    1.7350   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    3.1004   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841    2.5395    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526   -1.4023   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901   -0.7106    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835   -1.7111    1.3127 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