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
    3.3758    1.8549   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    1.4288    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    0.1491    0.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889   -0.0853    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002    0.9163    0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -1.3780    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090   -1.7609    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -0.9959   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -1.5827   -0.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4251    0.3330   -0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    1.0230   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231    1.0177   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -3.2305    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109    2.3512   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    2.4927   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    0.9192   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    1.3577    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    2.1827    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725   -2.1557    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    0.6627   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    2.0843   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229    0.0717   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105    1.8399   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482    1.1320    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754   -3.8188    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824   -3.2217    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -3.5875   -0.0681 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