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
   -3.3210    1.0041   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253    0.0461   -1.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -0.2367   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    0.3784    0.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315   -1.2442   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -1.4133    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540   -2.5735    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -0.2797    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946   -0.3824    1.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    0.9795   -0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852    2.0972    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807    0.7864   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699    1.9829   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680    1.0689    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -2.2149   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -0.9653   -1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -3.4489    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -2.7112    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    1.9788    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    3.0038    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    2.1439   -0.5202 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