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
    2.9875   -2.2800    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -1.9967    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524   -0.8050    0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576    0.4494    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364    0.4784    1.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    1.7063    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    1.9878   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    1.0682   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    1.5016   -1.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575   -0.3062   -0.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -1.1074   -1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3435   -0.7405   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    3.4448   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -3.0471   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -2.7282    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024   -1.3849    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496   -2.8361    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592   -2.0542    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    2.6003    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -0.9859   -2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967   -2.1671   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296   -0.4674    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820   -1.6447   -0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    0.0463   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    4.0971   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    3.6963   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    3.4749   -1.8813 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