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
   -4.6546   -0.1320   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124    0.8730   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    0.5747   -0.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200    0.5893    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929    0.8951    1.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    0.2793    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -0.0519    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -0.3545    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766   -0.3199    1.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -0.7011   -0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -1.0031   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    0.1066    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523   -0.1188   -1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806   -1.0884   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208    0.2712    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5919   -0.3815   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    0.7302   -1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319    1.9171   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898    0.3162    2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -1.2234   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -1.9192    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355   -0.3245    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    0.8684   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    0.6065    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836   -0.4649   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333    0.8852   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832   -0.8296   -1.5084 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