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
   -5.4923   -0.0526    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2134   -0.8873    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528    0.0277    0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -0.4829    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -1.7045    0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    0.4280    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938    0.0064    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    0.9710   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    2.2209   -0.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    0.5301   -0.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.3765   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279    0.5418   -0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -1.4332    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3015    0.6750    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3549   -0.7172    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5931    0.4904   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309   -1.4506    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486   -1.5859   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596    1.4881    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472    2.1455    0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    1.9355   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814   -0.3488   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    1.0747   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5362    0.2712    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129   -1.5895   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -1.9437    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -1.9868   -0.7609 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