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
    4.2703    0.4853   -1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175    0.1145    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -0.7383    0.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   -0.3344    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    0.8133   -0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -1.2379    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.0153    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628    0.1231    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    1.1471   -0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750    0.1689    0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534    1.3282   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    1.1934   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415   -2.1648    1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    0.2776   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4868    1.5691   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837   -0.0213   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202    1.0286    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510   -0.4627    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -2.2386    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    1.5224   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    2.2312    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2008    1.2836   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2229    1.9625    0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722    0.1614    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443   -1.8893    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -3.1105    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427   -2.1971    0.5483 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