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
   -4.5652    0.1378    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419   -1.0987   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729   -0.8089    0.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762    0.1567   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044    0.7587   -1.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774    0.4883   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -0.1159    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199    0.2198    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -0.3864    1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    1.1869   -0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    1.4834   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856    0.2670   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -1.1651    1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459    0.3573   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    1.0069    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259    0.0218    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461   -1.5167   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093   -1.8953    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    1.2624   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    1.9153    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    2.2763   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639    0.5034   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057   -0.1705    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363   -0.5079   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573   -1.5470    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261   -0.7710    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -2.0586    0.6285 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