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
    5.4884    0.0424    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.4649   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    0.0697    0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -0.2957   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179   -1.0593   -1.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    0.2290    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   -0.0681   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6867    0.4864    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    1.2370    1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601    0.2157   -0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974    0.7941    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735    0.3818   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833   -0.9501   -1.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.1350    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729   -0.5055    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638   -0.1161   -0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087   -0.0657   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052   -1.5671   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    0.8711    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761    0.3898    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933    1.8863    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105   -0.2084   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9177    1.2808   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0237   -0.2007    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -1.9629   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -0.4469   -2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838   -1.1077   -1.6128 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