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
   -3.7765   -0.9527   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4234   -0.6599   -0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901   -0.1605   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    0.0064   -2.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    0.1684   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    0.0154    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    0.3697    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092    0.2202    1.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    0.8591   -0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    1.2185   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -0.5090    1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252   -0.0451   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061   -1.4566   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247   -1.6884    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782    0.5532   -1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403    0.3460   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    2.0101    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817    1.6303   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -1.5261    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    0.1519    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028   -0.5509    2.3840 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