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
    4.0942   -0.7115   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415    0.3150   -0.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663   -0.0157   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482   -1.2286    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614    0.9888   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    0.8686   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -0.3367    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -1.4734    0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847   -0.2710    0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540   -1.4287    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    2.1899   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873   -1.6401   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271   -0.4616   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4939   -0.8810    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243    2.0505   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   -1.6431    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9687   -2.3457    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260   -1.3338   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    2.9550    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    2.0262    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039    2.3769   -1.2152 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