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
   -3.4032    0.9353    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    0.2424   -0.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -0.2038    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471    0.0098    1.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -0.9195   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812   -1.3453   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -2.6326   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -0.3492    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -0.6947    0.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    0.9878    0.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    2.0087    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    1.4563    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352    0.1582    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478    1.6606   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -0.1727   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379   -1.7667   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -3.0010    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -3.3525   -0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    1.9840    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    2.0128    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.9821    0.5141 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