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
    4.3111    0.2675    1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351    1.4468    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    1.1243   -0.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609    0.7145   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    0.6775    0.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    0.3866   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465    0.0007   -1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1373   -0.2071    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659   -0.0445    1.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908   -0.6394    0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -0.8288    1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467   -1.2845    1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -0.2700   -2.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708   -0.0349    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462    0.5190    2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021   -0.5362    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    2.2600    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    1.8862   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    0.4940   -2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079   -1.4927    1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502    0.1623    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337   -1.7366    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467   -0.4228    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7172   -1.9973    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587    0.5547   -3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -0.2168   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164   -1.2387   -2.9230 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