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
    4.4623   -0.1941    2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456   -0.3270    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -0.1908    0.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -0.2754   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -0.4778   -1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641   -0.1410   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   -0.2250   -1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.0867   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -0.1546   -2.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592    0.1311   -0.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    0.2837    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    0.5024    1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -0.4579   -2.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210   -1.1635    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707    0.5284    2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057    0.2149    1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2736    0.4494   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545   -1.3308    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611    0.0289    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168   -0.6867   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688    1.1350   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967    1.4090    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926   -0.3834    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201    0.6052    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537   -1.4148   -2.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.3428   -3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -0.5189   -3.5198 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