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
    4.0025    0.1381    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    0.0190    0.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096   -0.6132    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -1.1250   -1.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -0.7261    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106    0.2965   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    1.1090   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519    0.4165   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    1.2876   -0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148   -0.4137    0.6917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -0.3751    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102    1.0866    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604    0.2430   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6248   -0.6797    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -1.7163    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -0.6049    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    1.0219   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401    1.8502   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158   -1.3722    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    0.4177    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -0.2599    2.0013 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