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
    4.1669    1.0664    1.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    0.2364    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.6893    0.1762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854   -0.2695    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451    0.9635    0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753   -1.2848   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   -1.2035   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750    0.0084   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588    1.1337   -0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -0.0415   -0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2604    1.1827   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414    1.0813   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997   -2.4916   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    0.5895    2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    2.1053    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546    1.2352    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    0.9006   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189   -0.3670    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538   -2.3544   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    1.7565    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    1.7989   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555    0.2726   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1811    2.0314   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    0.8246    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158   -2.5144    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -3.3652   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   -2.6055   -1.3634 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