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
    4.6385   -0.0631   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -1.2653    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666   -0.9131    0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236   -0.1304    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373    0.2738    2.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114    0.2218    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664   -0.1720    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    0.2203    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    0.9417    1.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -0.1521   -0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837    0.2606   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394    1.7562   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -1.0205   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408    0.2445    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    0.7719   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -0.3903   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443   -1.8381    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742   -1.8729   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795    0.8395    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444   -0.1401    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7570   -0.1950   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4158    2.2025    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170    1.9692   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354    2.2285   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356   -0.5424   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -1.2753   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648   -1.9599   -0.4222 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