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
    4.3946    1.2741   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    1.4902    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076    1.2926    0.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    0.0963    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -0.8673   -0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873   -0.0041    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -1.1101   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -1.1803   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -2.2461   -0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -0.0456    0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528   -0.1813    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609    1.0812    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -2.2916   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    0.5691   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199    0.8523   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504    2.2144   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901    0.8673    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    2.5692    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    0.8552    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -0.9865    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -0.4412   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7442    0.9317    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402    1.9576   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    1.2442    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -3.1464   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -2.6751    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -2.1198   -1.4408 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