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
   -5.1748    0.6763    1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -0.1482    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    0.3517    0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -0.2081   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -1.1868   -0.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    0.3196    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090   -0.2024   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650    0.3511   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    1.3271    0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -0.1579   -0.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762    0.3265   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096    0.2825    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -1.3509   -1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672    1.7271    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001    0.2567    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7518    0.6865    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -0.0415   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779   -1.2066    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.1727    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718    1.4021   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590   -0.2220   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -0.7164    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036    1.1179    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    0.3554    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -2.1898   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -1.0800   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -1.6424   -1.7991 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