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
    4.1271   -0.8973   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -0.0153    0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.2419    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -1.2505   -0.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    0.6972    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    0.7437    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -0.2014   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026   -1.2197   -0.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986    0.0151   -0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -0.8972   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148    1.9006    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   -1.8512   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491   -0.9875    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268   -0.4945   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    1.5580    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -1.2650   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6946   -1.7863   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011   -0.3531   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072    2.3877    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    2.6626    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    1.4961    1.8950 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