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
    2.7580    2.0465    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    0.8819    1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   -0.3017    0.8478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -0.4628    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331    0.4775    0.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133   -1.6519   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -1.8966   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -1.1322   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206   -1.6426   -1.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    0.0982   -0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719    0.7436   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463    2.0678    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -3.2446   -1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7362    1.6588   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522    2.8187    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    2.4995    0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846    0.9102    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    0.9871    2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989   -2.4347   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159    0.8685   -1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761    0.0765    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    2.1977    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    2.1463    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    2.9177   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741   -3.0932   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -3.5509   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -3.9854   -0.8281 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