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
    5.3187    1.4300    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547    0.2472    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    0.7754    0.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -0.0816    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -1.3087    0.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    0.4958   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -0.2104   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999    0.4042   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    1.6528   -0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -0.3311   -0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2332    0.3032   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3615   -0.6894   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   -1.6876    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321    2.1130   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397    1.1222   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387    1.8722    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767   -0.2133    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662   -0.4667   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    1.5888   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350    1.0226    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921    0.8878   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8281   -0.6631    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189   -0.4152   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392   -1.6918   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -2.0233    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -2.1155    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098   -2.0178   -0.8373 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