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
    3.9546    1.4079   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    0.6031    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111   -0.4845    0.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -0.2795    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    0.9195    0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -1.3955    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -1.3840    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   -0.2614   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408    0.9531   -0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -0.4773   -0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362    0.5728   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6993    1.4986    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972   -2.7657    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045    0.9228   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073    2.3884   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    1.5797   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269    0.1780    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    1.2163    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511   -2.3915    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    0.1221   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542    1.1744   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746    2.2347    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982    2.0188    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270    0.9221    1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454   -3.0666    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673   -2.7180   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891   -3.4884   -0.4336 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