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
    4.7121    0.0880   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593   -0.8245    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -1.0518    0.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288   -0.0490    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    1.1031    0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -0.3079    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377    0.6810    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    0.3862   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    1.3445   -0.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -0.8758   -0.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840   -1.1941   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6783   -0.8065    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223    2.0821    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884   -0.2043   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164    1.1519   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993   -0.0526   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667   -1.8128    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157   -0.4527    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.3201   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675   -0.7212   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627   -2.3024   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614   -1.4836    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218    0.2356    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890   -0.9329    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    2.7462    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    2.4045   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834    2.1693    1.3162 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