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
   -4.9249    0.8255    1.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573    0.4926    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945    0.3850    1.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    0.0781    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563   -0.0751   -1.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -0.0556    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836   -0.3388   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057   -0.4546   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256   -0.2716    0.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -0.7527   -1.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -0.8393   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162    0.4506   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401   -0.5449   -1.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402   -0.0089    2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526    0.8745    2.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4196    1.8009    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295    1.2066   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577   -0.5320    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    0.0896    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651   -1.1789   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209   -1.6235    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.3646    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237    0.6632   -0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918    1.2721   -0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -1.3804   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435    0.3823   -2.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057   -0.8295   -2.6476 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