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
   -4.8923   -0.2372    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275    0.8493   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071    1.2701   -0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079    0.4466   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068   -0.7505   -0.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    0.9008   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    0.1566   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548    0.6917    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    1.8976    0.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -0.1132    0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    0.3795    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716   -0.7496    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974   -1.2766   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015   -1.2212   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9541   -0.0431    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -0.3033    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779    0.5025   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0766    1.7447   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    1.9622    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636    1.1922   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657    0.7468    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645   -0.8102    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543   -1.7232    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164   -0.6059   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -1.7860    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386   -1.3611   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124   -1.7595   -0.5055 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