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
   -4.5878   -0.1966    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -0.7753   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902   -0.5756   -0.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    0.6452   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878    1.6720   -0.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    0.7478   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -0.3024   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -0.0895    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -1.0536    0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    1.1909    0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302    1.3655    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572    0.7386   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -1.6799   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7542   -0.9789    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5554    0.1465    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475    0.6655    1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403   -1.8788   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -0.4016   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874    1.7536   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351    2.4541    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    0.8597    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    0.0119   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    0.2080   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0755    1.5435   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -2.3879    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964   -1.8863   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436   -1.7964    0.7855 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