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
   -3.1153    0.8270    1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    0.4462    0.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425   -0.0960   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455   -0.2234   -0.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321   -0.5096   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -0.4680   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -0.0049    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    0.4553    1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152   -0.0502    0.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    0.4095    1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394   -1.0016   -2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    1.8938    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    0.7430    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337    0.2661    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532   -0.9262   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -0.2986    1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.5477    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    1.3616    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -1.7260   -2.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -0.1479   -2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127   -1.4980   -1.6815 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