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
   -4.5354    0.5050    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257   -0.8144    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442   -0.7051    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -0.1200    0.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2760    0.3110    2.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    0.0146    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -0.4345   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -0.2974   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   -0.7394   -1.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.2923    0.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607    0.4399    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    1.2613   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -1.0929   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6342    0.2864    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928    0.9845    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806    1.2053   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502   -1.4739    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329   -1.2824   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    0.4794    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -0.4845    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673    1.0323    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    2.1032   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765    0.6526   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055    1.7213   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -2.0100   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -0.3450   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -1.3771   -2.0581 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