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
    4.3762    0.6628   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265   -0.4814   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -0.3239   -0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831   -1.2173    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -2.1664    1.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -1.0901    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -0.1292    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -0.0613    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -0.9373    1.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035    0.9240    0.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098    0.9109    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294   -0.3702   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    0.8948   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575    1.5837   -0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    0.8128   -1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005    0.4679   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972   -0.3387    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431   -1.4632   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   -1.8453    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690    0.9120    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4865    1.8077   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546   -0.9587   -0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9476   -1.0218    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5383   -0.1621   -0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474    1.6545   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418    0.4449   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    1.4906    0.0507 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