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
    4.1256    0.4295    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    0.8084    0.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422   -0.1525   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -1.3369   -0.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    0.2443   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707   -0.5931   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -0.1144   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   -0.8858   -0.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    1.2488   -0.0541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122    1.7496   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645   -2.0431   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384    0.6798   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591   -0.6620    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344    1.0389    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    1.3071    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310    2.3523   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3274    0.8939   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594    2.3035    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -2.6492   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -2.2429   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -2.3763    0.6959 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