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
    4.5737    0.5514    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -0.2817    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270   -0.1748    0.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -0.5772   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -1.0459   -1.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607   -0.4896   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452   -0.0112   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    0.0607   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738   -0.3282   -1.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469    0.5656    0.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937    0.6389   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657   -0.7064   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274    0.4545    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223    1.1526   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174   -0.1584   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845    1.2472    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    0.1394    2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610   -1.3403    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -0.8287   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701    1.0338    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2324    1.3525   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752   -1.0797   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7733   -0.5620   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597   -1.4113    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195    1.3146    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    0.8486    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -0.3643    1.8596 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