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
    4.6896    0.0024   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760   -0.1065    1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    0.4183    1.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -0.1424    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196   -1.1198   -0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    0.3588    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -0.1482    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126    0.4513    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731    1.4314    1.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289   -0.0289   -0.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887    0.5761   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207    0.5203    1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -1.3036   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    0.7611   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356    0.2737   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315   -0.9372   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -1.1729    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482    0.4600    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    1.2190    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390   -0.0147   -0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132    1.6344   -0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7885    1.5564    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5959   -0.0077    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470    0.0656    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -2.1797   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -1.0076   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -1.5596   -1.3271 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