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
   -4.1046   -0.1227   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385    0.4535   -0.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699   -0.1856    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560   -1.3305    0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595    0.4235    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170   -0.1002   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589   -1.0196   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    0.3833    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709    1.2825    0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -0.0746   -0.7037 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.4757   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498   -1.1974   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9419    0.4479   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437   -0.0486   -1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045    1.5524    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836    0.1824    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -1.4336   -1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -1.4365   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590   -0.4011   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457    1.1343    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070    1.0149   -1.3448 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