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
   -3.5759   -1.0450   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018    0.0107    0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    0.3877   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -0.2287   -1.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    1.4650   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221    0.9878    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602    1.3901    1.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499    0.1011   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -0.2723   -1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201   -0.3855    0.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -1.2550   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775   -1.8485   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770   -1.5027    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489   -0.7048   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    2.0850   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    2.1660    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    2.0532    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    1.0451    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858   -0.7916   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576   -2.2504   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812   -1.4075    0.3316 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