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
    4.4711    0.2669    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8574   -0.5865   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504   -0.5892   -0.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    0.6022   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976    1.6735   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    0.7083   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -0.3761   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704   -0.2758   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072   -1.3374    0.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    0.9015   -0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    1.0504    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807    0.5677    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -1.7189   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332   -0.3779    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    0.8125    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    0.9880   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423   -1.6256   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581   -0.1143   -1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722    1.6650   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137    0.5791   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1762    2.1418   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628    0.5835    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    1.1913    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050   -0.4541    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213   -1.8253    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680   -2.5025    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -1.9481   -1.1304 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