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
    3.5207    1.4412   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165    0.2170   -0.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829    0.1787   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    1.3133   -0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -1.0956   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5506   -1.3058   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -0.3344   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -0.7887   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    1.0238   -0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    1.8944   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -2.7982   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    2.1559    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    1.8807   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    1.1946    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566   -2.0228   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416    1.3486   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487    2.7447   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    2.2545    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671   -2.8054   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535   -3.3723   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -3.1240    0.7688 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