Monomers

Methyl (2E)-3-(4-methylphenyl)propenoate

Identifiers

IUPAC name
methyl 3-(4-methylphenyl)prop-2-enoate
InchI
InChI=1S/C11H12O2/c1-9-3-5-10(6-4-9)7-8-11(12)13-2/h3-8H,1-2H3
InchI Key
WLJBRXRCJNSDHT-UHFFFAOYSA-N
SMILES
COC(=O)C=Cc1ccc(cc1)C
Canonical SMILES
CC1=CC=C(C=C1)C=CC(=O)OC
Isomeric SMILES
CC1=CC=C(C=C1)C=CC(=O)OC
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C11H12O2
Heavy Atom Count
13
Molecular Weight
176.215
Exact Molecular Weight
176.0837
Valence Electrons
68
Radical Electrons
0
tPSA
26.3
MolLogP
2.1812
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1

MOL File


     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
    5.2414    0.4606    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    0.3585    0.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    0.9504   -0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671    1.5955   -1.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    0.7889   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    0.1000    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065   -0.0957    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    0.4151   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971    0.2050   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -0.5391    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -1.0557    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -0.8525    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548   -0.7985    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603    0.8874   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907    1.1286    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240   -0.5606    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    1.2444   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -0.3498    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    1.0075   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    0.6325   -1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188   -1.6494    2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -1.2698    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2783   -0.0919    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664   -0.6648    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8827   -1.8465    0.3405 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers