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
    4.0278    0.2828   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701    0.6099    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   -0.2397    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -1.3634    1.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    0.1584    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -0.4801   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.2729   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725   -0.2184   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379   -0.7388   -1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.6205    0.7026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9535    0.8995    0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    1.0049    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2457    0.4571   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.7654    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187   -0.1451    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    1.2569    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -1.7481   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -1.4786   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0288    2.0256    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4170    0.6280    1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871    0.5069   -0.1457 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