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
    4.0787   -0.8107    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    0.1477    0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831   -0.1058    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346   -1.2087    0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    0.8628   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    0.8042   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -0.2558   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982   -1.3566    0.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240   -0.1322   -0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031   -1.1761    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    2.0363   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449   -0.2340    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -1.4154    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -1.5041   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    1.8075   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440   -1.4138   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -2.0781    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3160   -0.7801    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    2.1680   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    2.8872   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    1.7578   -2.1181 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