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
   -4.1798    0.9455    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550   -0.2279    1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -0.1965    0.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.1938   -0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385   -0.2238   -1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   -0.1622   -1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -0.1290   -1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -0.1148   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268   -0.1324    0.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -0.0776    0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -0.0632    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -0.0232    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916   -0.1018   -2.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071    1.4944    2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1550    0.5642    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    1.6622    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145   -1.1996    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137   -0.1646    2.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -0.1684   -2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    0.7423    1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345   -1.0795    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    0.7346    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -1.0310    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091    0.2761    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567    0.8829   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -0.8211   -2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -0.4659   -3.5381 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