Monomers

Dimethyl citraconate

Identifiers

IUPAC name
dimethyl (E)-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-SNAWJCMRSA-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
   -4.1478    0.3269   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699    0.7060    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -0.2328    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -1.4250    0.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    0.2189    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -0.5905    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127   -0.0710    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275   -0.8134    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    1.3098    0.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    1.8291    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -2.0490    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683    0.5972    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810   -0.7361   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143    0.9049   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346    1.2967    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    2.7304    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    2.1922   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199    1.1618    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   -2.3296    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007   -2.6212    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222   -2.4054   -0.7812 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