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
   -4.0534    0.5850    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    0.8889    0.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   -0.0828    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -1.2418   -0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    0.2492    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164   -0.6443   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -0.2296   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -1.0479   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    1.0951   -0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    1.6133   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -2.0546   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4346    1.0037    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855    0.9827   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459   -0.5079    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264    1.3111    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200    0.8832   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    2.4899   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203    2.0058    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -2.4074    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -2.1923   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -2.6993   -0.6752 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