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
    4.0589   -1.0275    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -0.0802    0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.2375    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -1.2724   -0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608    0.7501    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    0.7780    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -0.1667   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8724   -1.2134   -0.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    0.0489   -0.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -0.8608   -1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    1.9824    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978   -1.7975    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161   -0.4992    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725   -1.5027   -0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658    1.5963    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492   -1.6184   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -1.3837   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2515   -0.2786   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    2.3582    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896    1.6800    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609    2.7447    0.1211 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