Monomers

Diethyl mesaconate

Identifiers

IUPAC name
diethyl (E)-2-methylbut-2-enedioate
InchI
InChI=1S/C9H14O4/c1-4-12-8(10)6-7(3)9(11)13-5-2/h6H,4-5H2,1-3H3/b7-6+
InchI Key
YPTLFOZCUOHVFO-VOTSOKGWSA-N
SMILES
CCOC(=O)/C=C(/C(=O)OCC)\C
Canonical SMILES
CCOC(=O)C=C(C)C(=O)OCC
Isomeric SMILES
CCOC(=O)/C=C(\C)/C(=O)OCC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H14O4
Heavy Atom Count
13
Molecular Weight
186.207
Exact Molecular Weight
186.0892
Valence Electrons
74
Radical Electrons
0
tPSA
52.6
MolLogP
1.0589
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

 27 26  0  0  0  0  0  0  0  0999 V2000
   -4.3699   -0.9384   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9973    0.5091   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    0.6520   -1.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726    0.3314   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -0.0676    0.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260    0.4667   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    0.1667    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    0.3044    0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343   -0.0012    1.8166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    0.7429   -0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    0.8767   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726   -0.4828   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407   -0.3160    2.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363   -1.1316    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3373   -1.2063   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -1.5945   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4466    0.7811   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308    1.1821   -0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    0.8299   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    1.5499    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    1.3059   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236   -1.2971   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475   -0.7685   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736   -0.5424    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -0.5133    2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    0.4565    2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402   -1.2956    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  6 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 13 27  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers