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
    5.5810   -0.2325   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    0.3440    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615   -0.2082   -0.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    0.1927    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    1.0637    1.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -0.3595   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142    0.0098   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -0.5673   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -1.4438   -1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732   -0.1425   -0.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261   -0.7020   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3669   -0.0811   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091    1.0303    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8088   -1.2570    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381    0.4077    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154   -0.1762   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    1.4291    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656    0.0692    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -1.1323   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367   -1.7830   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -0.6064   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619   -0.5695    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2163   -0.2109   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614    1.0041   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    1.2176    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    1.9611    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314    0.7427    1.9648 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