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
    3.9220   -0.7498    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -0.6313    1.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114   -0.3500    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -0.2117   -0.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -0.2299    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074    0.0392   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    0.1586   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    0.4143   -1.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   -0.0147    0.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780    0.1035    1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073    0.2196   -2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885   -0.1562    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763   -0.2900    1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426   -1.8237    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -0.3595    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    1.1544    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -0.4770    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853   -0.3375    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732    1.1072   -2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551    0.4597   -2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   -0.6665   -2.4411 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