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
    4.6464    0.6745    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374   -0.2922    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556   -0.2012    1.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7491   -0.3767    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -0.6317   -0.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189   -0.2776    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   -0.4491   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -0.3501   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -0.5303   -1.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785   -0.0742    0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9603    0.0304    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271    1.0912    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331   -0.7537   -1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    1.6559    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    0.7868   -0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    0.2904    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866   -1.3160    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863   -0.1032    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274   -0.0553    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100   -0.9185    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111    0.2926    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209    1.0294   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7319    0.8582    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456    2.1247    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    0.1135   -2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -0.9040   -2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -1.7137   -1.9027 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