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
    3.4826    1.5921    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    0.3362    0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    0.2272    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    1.3166    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -1.0507   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -1.3206   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -0.4473   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -0.9352   -0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789    0.9307   -0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442    1.7317   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -2.8067   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    2.3218    0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    1.4290    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    2.0480   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081   -1.9247    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    1.7625    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    2.7565   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    1.3787   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -2.8806   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -3.0443    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -3.4209   -0.4044 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