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
    3.5029    1.4276   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656    0.1885   -0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427    0.2081   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774    1.2761   -0.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -1.0114    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299   -1.2732    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -0.3454   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -0.8005   -0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098    0.9820   -0.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    1.7959   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -2.7223    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    2.2076    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619    1.4149   -0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    1.6922   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909   -1.9042    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240    1.2097   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    2.6867   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793    2.1458    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666   -2.8774    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -3.3741   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6076   -2.9267    1.4635 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