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
    2.7955   -2.0494    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -1.1013    0.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    0.1754   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.4334   -0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199    1.2196   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    1.1342   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -0.0034   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -1.1270    0.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700    0.0989   -0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -0.9697    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    2.4437   -0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -1.5861    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -2.3527   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212   -2.9457    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    2.2316   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -1.3013   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -1.8520    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -0.6489    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573    2.2179   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    3.0172   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    2.9659    0.0513 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