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
    3.8409    1.3455    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.2833    0.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    0.3285    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -0.4645   -0.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2659    0.3052    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -0.5614   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -0.5853   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -1.4302   -1.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    0.3341    0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0040    0.3059    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -1.5779   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    0.7732   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060    0.9515    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314    2.4154    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.0394    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032    0.9125   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050    0.8674    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384   -0.6936    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -2.1903   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -1.1262   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885   -2.2324   -1.9304 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