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
    4.8476    0.9516   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511    1.1400   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810   -0.1174   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687   -0.1582   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    0.9504   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -1.3989   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061   -1.6661   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -0.7330   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208   -1.1542   -0.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    0.6461   -0.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    1.5269   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530    1.4853    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180   -3.1292   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    0.7375   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304    0.0187    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927    1.8387    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0676    1.7564    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980    1.6826   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433   -2.2938    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    2.5653   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    1.3724   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    0.4761    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828    2.2770    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7785    1.6975    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -3.2351    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616   -3.4997   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -3.7367    0.3817 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