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
   -4.4864    0.0021   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -0.5411    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371   -0.5050    0.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    0.6964    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803    1.7320    0.2219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938    0.7874    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -0.2836    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -0.0969    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -1.1069    0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    1.1436    0.1854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.2136    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    0.4142   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130   -1.6353    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438    1.0231   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466   -0.0457   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3811   -0.6268   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -1.6092    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709    0.0176    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    1.7733    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613    2.2763    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    0.8067    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479   -0.4601   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320    1.0244   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.0096   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7582   -1.9157   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242   -2.3699    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270   -1.7243    1.4574 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