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
    4.5483    0.2425   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181   -0.6475    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092   -0.4947    0.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    0.7268    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    1.7008    0.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767    0.9470    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094    0.0099    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180    0.3120    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    1.4849    0.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976   -0.6490    0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1859   -0.3719    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155    0.6690   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -1.3628    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258    1.2379   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    0.4183   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882   -0.2164   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823   -0.3787    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507   -1.7191    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    1.9466    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231   -0.0992    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6949   -1.3450    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2142    1.4346   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903    0.2032   -1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001    1.1790   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547   -1.7501    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783   -1.4204   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306   -2.0575   -0.0228 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