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
   -3.8857   -0.2888    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -0.3130    0.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    0.7704    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109    1.7903    0.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245    0.7772    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -0.2459   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -0.1846   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079   -1.1535   -0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    0.9813    0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827    1.0324    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162   -1.4958   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351   -1.3344    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    0.3569   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131   -0.0053    1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077    1.6794    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    1.7671    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792    1.3070   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    0.0193    0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812   -1.8858    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -1.3195   -1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -2.2543   -0.8256 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