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
   -4.0944    0.4599    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294    0.8117    0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -0.1296    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -1.3229    0.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294    0.2035    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -0.6396    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -0.1828   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622   -0.9735   -0.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365    1.1640   -0.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843    1.7359   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -2.0845    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208    0.3810   -0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141    1.2962    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631   -0.4635    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    1.2735   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877    2.2952    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    1.0088   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081    2.5248   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -2.2227    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -2.6703    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157   -2.4650   -0.4885 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