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
   -4.4434    0.8189    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628    0.0025    1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -0.1599    0.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099   -0.7673   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -1.2183   -1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -0.8771   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -0.4042   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -0.5375   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -1.1091   -1.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -0.0592    0.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551   -0.1698   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980    0.5280   -1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548    0.2673    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4611    0.3703    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    1.8304    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588    0.8886   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -1.0314    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6418    0.4711    2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -1.3707   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652   -1.2271   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266    0.3202    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506   -0.2271   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    1.1691   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374    1.1980   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    0.5644    1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    1.2075    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728   -0.4558    1.9653 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