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
    3.4191   -1.6988   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842   -0.4366   -0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826   -0.3036    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -1.3964    0.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    0.9950   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    1.3605    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    0.5018    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    0.9935    0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -0.8720    0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -1.6792    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710    2.8521   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -1.6883   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -2.5054   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257   -1.9333    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    1.8433   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -2.3271    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -2.3242   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232   -1.0476    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138    3.0095   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    3.3221    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    3.3349   -0.7074 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