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
   -3.2951   -1.9464    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043   -0.6588    0.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4178   -0.3894    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.3830    0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117    0.9192   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    1.3189   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458    0.5892   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    1.1868   -0.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -0.7453    0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370   -1.3844    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    2.7905   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926   -1.9116    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126   -2.2147    1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -2.7262   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358    1.6669   -0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -2.3762    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -0.8140    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333   -1.4083   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    2.9123   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841    3.1983   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    3.3764   -0.3533 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