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
   -4.8243   -0.9399    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011    0.1736    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -0.3140    0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    0.4837   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    1.6466   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997   -0.0256   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    0.7277   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    0.2237   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348    0.9226   -1.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -1.0775   -0.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -1.6282   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -0.7782    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913    2.1382   -1.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754   -1.4156    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566   -0.5251    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838   -1.7047    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9675    0.9999    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976    0.5359   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -1.0269    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122   -2.6275   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869   -1.6566   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517   -1.3781    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8977    0.0814   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -0.3374    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211    2.6091   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102    2.1115   -1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630    2.7815   -0.2955 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