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
    4.5693    0.4304   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -0.7015   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516   -0.5105    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475    0.5176    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    1.3254    1.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    0.6834    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -0.1341    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    0.0745    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2477    1.0805    1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204   -0.7593   -0.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -0.4197   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4429    0.9581   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242   -1.3062   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    0.7602   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802    1.2744   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815    0.0437   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -1.6099   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -0.9394    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    1.5185    1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311   -0.4513    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756   -1.1246   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0835    0.9040   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112    1.4784   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8960    1.5967    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -1.7712   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -0.8949   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991   -2.0231   -0.0438 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