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
    3.5258    2.1901   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    0.9209    0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    0.7028    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974    1.6536   -0.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526   -0.5420    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -0.9184    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -0.1866   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910    0.9759   -0.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697   -0.8109   -0.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -0.1046   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -2.3553    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    2.5672   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    2.0749   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181    2.8911    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -1.2937    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -0.0457   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    0.9176   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925   -0.6526   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749   -3.0385   -0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075   -2.6608    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168   -2.2850    1.2821 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