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
    4.3909    0.1207   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    0.7215    0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    0.0034   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -1.1939   -0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    0.5663    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042   -0.0855   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673    0.5991    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    1.7996    0.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999   -0.0118   -0.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018    0.6823    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559   -1.4975   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -0.9851   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745    0.2586    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    0.5520   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    1.6239    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192    1.6871   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227    0.0399   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4445    0.8133    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -1.9069   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388   -2.1720    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -1.6152   -1.5541 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