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
    4.2609   -0.9012   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    0.0585    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    0.3499    0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830   -0.6558    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -1.8362    0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -0.4182    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392    0.7774    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627    0.9827   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605    2.1281   -0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -0.1108    0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296    0.0472   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143   -1.3474    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    1.9345   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783   -0.3672   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090   -1.8086   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -1.2436   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700   -0.3408    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444    1.0337    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -1.2792    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    0.7165    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279    0.5257   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -1.5574    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722   -2.1150   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6095   -1.3885   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    1.8046   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    2.8811   -0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571    2.1299    0.8372 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