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
    4.1517   -0.1475   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    0.4254   -0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322   -0.3616   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406   -1.5845    0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884    0.2134   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7052   -0.4768    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084    0.1606   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843   -0.4689    0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    1.5311   -0.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    2.1467   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -1.9307    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    0.0443   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7904    0.2257    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   -1.2542   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    1.2959   -0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460    3.0996    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    2.4910   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    1.5483    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -2.3577    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137   -2.4736   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -2.1265    1.1807 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