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
   -2.7254   -1.2809   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -0.4245   -0.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047    0.4856    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471    0.5043    1.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    1.4171    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    1.2303    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    2.2281   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -0.0581    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -0.9747    0.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   -0.3402   -0.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -1.5850   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -1.6171    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -0.6806   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493   -2.1463   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102    1.2200    2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913    2.4620    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    3.1900   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    2.1482   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105   -1.4239   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -2.3621   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9589   -1.9921   -1.7806 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