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
   -2.4742    1.4878   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481    0.7072   -0.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352   -0.5449   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -0.9555   -0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -1.4478    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -1.2734    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -0.1063    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -0.1072    0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    1.0314   -0.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    2.0825   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -2.4414    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813    1.4927   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193    2.5090   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    1.0117   -2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -2.4461    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    2.8297   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368    2.5556    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134    1.7439   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -2.1323    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -2.7199    2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -3.2766    0.6382 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