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
    3.4605    0.9022    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.2111    0.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -0.2003    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    0.0640   -1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -0.9263    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -1.3180    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -2.5854    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -0.3241   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -0.6658   -0.9847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728    1.0407   -0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161    1.9975   -0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    1.8181   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    0.2835   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    1.2595    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -0.2617    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -1.7778    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -2.8904   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -3.3448    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810    2.1489   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094    1.6375   -1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    2.9315   -1.1251 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