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
    2.4242    1.8821    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748    0.8449    0.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -0.4691    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.6968    0.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477   -1.5135    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429   -1.4341    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117   -0.2919    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884   -0.4826    0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    1.0380    0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067    2.0943    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648   -2.7802   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    2.2079    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    2.6686   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    1.4840   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -2.5455   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020    3.0343   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    1.8041   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.2958    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -2.8774   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940   -3.5768    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -2.6861    0.6525 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