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
    3.8452   -1.9095   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -1.9840   -0.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -0.7900   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3325    0.2705    0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -0.7356   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.3609   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    0.3185   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -0.7129   -0.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765    1.4795    0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739    1.5267   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574    1.6374    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -2.9506    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438   -1.2720    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605   -1.5548   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237   -1.6488   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    1.0019    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609    0.9612   -0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3499    2.5540   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    1.5222    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    2.0053   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    2.4263    0.5180 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