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
    4.5753   -0.2753   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.9114   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492    0.5945   -0.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1349    0.1098    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166   -0.0547    1.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -0.2041    1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -0.0325    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5706   -0.3725    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812   -0.8106    2.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -0.1996    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690   -0.5015    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8960   -0.1940   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    0.4799   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563   -0.5065    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233   -0.0791   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965   -1.1671   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    1.7890   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257    1.2310   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198   -0.5921    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111   -1.6178    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917    0.0293    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6273   -1.0250   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278   -0.1020   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4721    0.7390   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -0.2147   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896    0.5330   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    1.5324   -1.0046 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