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
   -4.3250   -0.3506    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    1.0063   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502    0.8679   -0.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -0.0641   -0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -0.7557   -1.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -0.2161   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    0.4974   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959    0.2849   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    0.9323    0.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -0.6720   -1.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -0.9002   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -1.3320    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    1.5232    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -1.0241    0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355   -0.8305   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1287   -0.2162    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629    1.7608    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1336    1.2975   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.9673   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003   -1.7544   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161   -0.0460   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639   -2.0258   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -0.4597    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -1.8191    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    1.9331    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    2.3447    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6829    0.9858    1.5347 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