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
   -4.7417    0.1800   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382   -0.9774   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843   -0.5985    0.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023    0.3174    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    0.8417    1.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    0.6771    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334    0.1688    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    0.6019    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    1.4552    1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408    0.0962   -0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0583    0.5650   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576   -0.0699   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -0.8389   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0101    0.6890    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6601   -0.2140   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495    0.8387   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039   -1.4683    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802   -1.7582   -0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174    1.4136    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.6690   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.2839    1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228   -1.0381   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865    0.5863   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0342   -0.1490   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7397   -0.3475   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846   -1.7277   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -1.1962   -1.2620 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