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
    3.2779    1.9159    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.6267    0.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.4178    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755    1.4531    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807   -0.9270    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -1.3322    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -0.5642   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6518   -1.1833   -0.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578    0.7994    0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167    1.4309   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -2.8449   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317    1.9333    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    2.7119    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620    2.0728    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -1.7231    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949    0.6716    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138    2.2387    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    1.8212   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -3.3788    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -3.1403    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -2.9996   -1.1992 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