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
   -4.3389   -0.4548   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -0.2384   -1.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -0.2189   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230   -0.4101    0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679    0.0157   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893    0.0350   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089    0.2738   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    0.4568   -1.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    0.3091    0.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    0.5376   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523   -0.1796    1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329   -0.0094    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -1.5108   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142    0.0896   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    0.1740   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9053   -0.3432   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    0.7033   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    1.4371   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531   -1.1985    1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -0.0708    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654    0.6023    1.8503 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