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
    4.6123    1.5524    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114    1.5916    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    0.2953   -0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.0370   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    1.0196    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513   -1.2900   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -1.7471   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -0.9995   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071   -1.5973   -0.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    0.3264    0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    1.0359    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8789    1.0284   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -3.2369   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    1.3182    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970    0.7456   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    2.5543   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    1.9516    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    2.2668   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -2.0887   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043    0.6949    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701    2.1044    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    1.5042   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7573    1.6702   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2824    0.0281   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792   -3.3664   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031   -3.5867   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -3.8121    0.2190 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