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
    4.6670    0.0263    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    0.8416   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    0.4512   -0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    1.0086   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    1.9032   -1.6659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    0.6579   -0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -0.2552    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -0.6016    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548   -1.4799    0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -0.0120   -0.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -0.3058   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7605   -0.0688    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -0.9445    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645   -0.0397    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049    0.5862    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831   -0.9610    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606    0.6194   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017    1.9215   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    1.1705   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2570   -1.3821   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6259    0.2837   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8688   -0.1200    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121   -0.8979    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    0.9293    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -1.5149    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -1.6425    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645   -0.1738    1.6275 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