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
    5.2241   -0.5791   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -0.3225    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9099   -0.3886   -0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -0.1831    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    0.0530    1.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -0.2508   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327   -0.0648    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537   -0.1386   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093   -0.3809   -1.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    0.0534    0.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995   -0.0254   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5259    1.0029   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.2231    1.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957    0.0889   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563   -1.6425   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8141   -0.3364   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538    0.6429    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225   -1.1133    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.4645   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448    0.2156    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966   -1.0515   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589    1.5649   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106    0.5102   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986    1.7462   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    1.1636    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544   -0.6582    2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    0.3354    2.3650 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