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
    4.5556   -1.1086    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7701   -0.0836   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112   -0.0512   -0.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    0.2086    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259    0.4271    1.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617    0.2318    1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474    0.0068    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544    0.0441    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    0.2920    1.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491   -0.1844   -0.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1991   -0.1270    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236    1.2753    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -0.2858   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -0.8838   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886   -1.0844    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4076   -2.1438   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734   -0.2841   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    0.9034   -0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    0.4480    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -0.8926    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8824   -0.3529   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1590    1.7846   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060    1.1623    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    1.8845    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -1.2208   -1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -0.4887   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268    0.5233   -1.5779 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