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
    5.0776    1.6113    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390    0.3761    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    0.7173    0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466   -0.1771    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295   -1.3319    0.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    0.2356   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -0.5982   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507   -0.1202   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    1.0581   -0.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -0.9340   -0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -0.4921   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    0.6523    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -1.9797    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    2.2525   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843    1.3616   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555    2.2155    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840   -0.4980   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    0.1087    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    1.2778   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3753   -0.2156   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585   -1.3593   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8596    0.5176    0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840    1.6181   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672    0.7667    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -2.4858   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128   -2.0577    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857   -2.5196    0.3943 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