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
    4.6111    0.5100   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -0.7976    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617   -0.5980    0.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861    0.1110   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    0.5750   -1.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577    0.3513   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -0.1116    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579    0.1216    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -0.3180    1.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    0.8508   -0.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321    1.1101   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687   -0.1244   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849   -0.8983    1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372    0.9314   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558    0.2691    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1729    1.1826    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674   -1.4241   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -1.3512    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    0.9126   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    1.8495   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0695    1.6173    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101   -0.5605    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7679    0.0136   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644   -0.9058   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -1.1758    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220   -1.8456    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -0.2948    2.0486 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