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
    3.1131    1.3192    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    0.0635    0.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.0167   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    1.0339   -0.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -1.2532   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -1.3433    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -2.3121    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531   -0.3894   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -0.5391    0.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    0.6445   -0.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990    1.5104   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    2.1008    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    1.1562    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    1.7012   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261   -2.1518   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -1.3754   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -2.3973    1.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444   -3.0201    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    1.1048   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742    2.5164   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348    1.6143   -0.0939 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