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
    4.0354    0.7788    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    0.9487    0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -0.0612    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230   -1.2078   -0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    0.2769   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -0.6259   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755   -0.2532   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -1.1093   -0.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    1.0825   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631    1.3826   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   -2.0432   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829    1.4181    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470   -0.2530    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    1.1989   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245    1.2966    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812    1.2957    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766    2.4292   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302    0.6666   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -2.4418    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511   -2.1546   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -2.6245   -0.8804 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