Monomers

Dimethyl citraconate

Identifiers

IUPAC name
dimethyl (E)-2-methylbut-2-enedioate
InchI
InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+
InchI Key
WQEXBUQDXKPVHR-SNAWJCMRSA-N
SMILES
COC(=O)/C=C(/C(=O)OC)\C
Canonical SMILES
CC(=CC(=O)OC)C(=O)OC
Isomeric SMILES
C/C(=C\C(=O)OC)/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
    3.6716    1.1447    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -0.0156    0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    0.0694    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    1.2284    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -1.1206    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -1.2224    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -0.2110    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012   -0.5331    0.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    1.1529    0.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896    2.0754    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736   -2.6468    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7206    0.8105    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    1.6319   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    1.8213    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -2.0772    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    2.9782    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844    2.3017   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862    1.5411    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -2.7251   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -3.3563   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -2.8473    1.4360 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  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
 10 16  1  0
 10 17  1  0
 10 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