Monomers

Diethyl citraconate

Identifiers

IUPAC name
diethyl (Z)-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-SREVYHEPSA-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
   -4.4410    0.4091    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969    1.4326   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020    1.5435   -0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7061    0.4319   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036   -0.6288   -0.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636    0.5308   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902   -0.5078   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -0.3897   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521   -1.3921   -0.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    0.8349   -0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8772    0.9805    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    0.0423    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -1.8193   -0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819   -0.0885    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727    0.9652    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080   -0.3167    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203    2.4478   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302    1.0759   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    1.4896   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    0.7005   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    2.0132    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    0.4591    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -0.9669    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724   -0.0040    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461   -1.7962   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236   -2.1993   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -2.5795   -1.0470 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