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
   -3.6242    1.2024    0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    0.0494    0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    0.1698    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692    1.3404    0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -1.0520    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -1.2803    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -0.2763    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -0.6174   -0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    1.0964    0.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    2.0224    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -2.7089   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    2.0216    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695    1.5434   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736    0.8721    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658   -2.0138    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796    2.7800   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    2.5407    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185    1.5180   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -3.0426   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -3.3544    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -2.8110    0.2675 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