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
    4.0723    0.5127    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    0.7503    0.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522   -0.0029    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -0.8794   -0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    0.2325    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -0.4531   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -0.1795   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -0.8588   -0.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244    0.7987    0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844    1.1234    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -1.5163   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193   -0.4044    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637    0.2976   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    1.3877    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    1.0051    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    0.2387    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    1.7491    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8446    1.6591    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -2.0341   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -1.0948   -2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -2.3316   -0.7450 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