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
    4.0033    1.2022    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    1.2924    0.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579    0.2171    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.8560   -0.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    0.3622    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -0.6470   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591   -0.4761   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -1.4229   -0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    0.7378    0.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392    0.8949    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -1.9775   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    1.3458   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182    0.2759    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089    2.0890    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    1.3073    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647    1.3530   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    1.4615    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4448   -0.1014    0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -1.9295   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811   -2.4197    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974   -2.7090   -0.7039 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