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
    4.6965    0.7072   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836    0.5356    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    0.8661    1.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    0.1433    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -0.7714   -0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394    0.4203    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -0.2073   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357    0.1759   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    1.1120    0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8073   -0.4364   -1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715   -0.0597   -1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782   -0.2060    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284   -1.3036   -1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008   -0.2073   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    0.8084   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4089    1.5535   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -0.5090    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    1.2427    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    1.2439    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291    0.9676   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044   -0.7431   -1.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152   -0.9580    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8797   -0.4290    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214    0.7802    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -1.7385   -1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784   -0.8792   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978   -2.1083   -0.6162 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