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
    4.1534   -0.0020    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    0.8689   -0.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572    0.2592   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110   -0.9665    0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011    1.0916   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    0.7807   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312   -0.5414   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -1.6210    0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -0.7116   -0.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -2.0246    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    1.9190   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518    0.6214   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -0.5322    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662   -0.7777   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    2.1955   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -2.6605   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -2.4463    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -1.9778   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    2.7451    0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    2.1459   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    1.6344    0.2285 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