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
   -4.3428    0.3530    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    0.4605    0.8866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521    0.2624    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.0111   -1.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117    0.3695    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.1959   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    0.3287    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    0.6082    1.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816    0.1653   -0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561    0.2960    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -0.1333   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706    1.3846    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988   -0.3194   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268   -0.1060    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    0.6132    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263   -0.0015   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645    1.3251    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392   -0.4504    1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    0.6994   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744   -1.1161   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -0.2142   -1.9755 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