Monomers

Citraconic acid, dimethyl ester

Identifiers

IUPAC name
dimethyl (Z)-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-PLNGDYQASA-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
    4.3227   -0.3012    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    0.4476    0.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.1766    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179   -1.3760   -0.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    0.5303    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873   -0.0074   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    0.7589    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628    1.9491    0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9666    0.2369   -0.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615    0.9561   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306   -1.4147   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    0.1649   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054   -0.1938    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -1.3756    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.5842    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8219    0.7588   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641    2.0440   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7713    0.7376    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909   -1.6970   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.0542    0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928   -1.5718   -1.3498 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