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
   -1.2641   -2.2407    2.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -2.1008    2.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351   -1.0573    1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410   -0.3447    1.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -0.8474    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    0.0321   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680    1.0646   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    1.8295   -2.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    1.3695   -0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846    2.4535   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919   -0.0406   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -1.6434    3.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079   -3.2976    3.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486   -1.7787    2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -1.5882    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245    2.4403   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053    2.4604   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    3.4208   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    0.0986   -2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306    0.7985   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -1.0284   -1.3978 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