Monomers

Citraconic acid, dimethyl ester

Identifiers

IUPAC name
dimethyl (Z)-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-PLNGDYQASA-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
    3.3789   -1.9524   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308   -1.2653   -0.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -0.4058    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -0.2642    1.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    0.3369    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    0.2786    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834    1.0483    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    1.7919    1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    1.0216   -0.3124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490    1.8348    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -0.5887   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -2.8085    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061   -2.3308   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107   -1.2628   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    1.0021    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312    1.9125   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    2.8377    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1664    1.3796    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -1.6335   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -0.5847   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -0.3473   -1.8318 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