Monomers

Dimethyl citraconate

Identifiers

IUPAC name
dimethyl (E)-2-methylbut-2-enedioate
InchI
InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+
InchI Key
WQEXBUQDXKPVHR-SNAWJCMRSA-N
SMILES
COC(=O)/C=C(/C(=O)OC)\C
Canonical SMILES
CC(=CC(=O)OC)C(=O)OC
Isomeric SMILES
C/C(=C\C(=O)OC)/C(=O)OC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C7H10O4
Heavy Atom Count
11
Molecular Weight
158.153
Exact Molecular Weight
158.0579
Valence Electrons
62
Radical Electrons
0
tPSA
52.6
MolLogP
0.2787
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

 21 20  0  0  0  0  0  0  0  0999 V2000
   -4.0717    0.7084    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    1.0083    0.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    0.0176    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -1.1154   -0.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    0.2931    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677   -0.6138   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -0.2529    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -1.0863   -0.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    1.0186    0.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    1.4088    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -1.9910   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161    0.3125    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6366    1.5632   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -0.1210   -0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    1.3082    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    2.1802   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4281    0.5760    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    1.8574    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -1.9363   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337   -2.6106   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211   -2.5250    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  6 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
 10 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers