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
    4.4279   -0.0799   -1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -1.1880   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -1.1381   -0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -0.0648    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    0.9188    0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -0.0432    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    0.9650    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679    0.8950    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176    1.8685    1.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5288   -0.2297    0.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -0.2129    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5682   -1.4604   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    2.1813    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4558   -0.3326   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985    0.8837   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    0.0252   -2.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -1.1544    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -2.1434   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -0.9408   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2738    0.6522   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429    0.0401    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4995   -1.2190   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318   -2.0690    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247   -2.0615   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    1.9138    1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445    2.6262    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104    2.9260    1.4650 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