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
cid=

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
    4.7354    1.8062   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426    0.6988    0.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    0.4778    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134    1.3334   -0.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -0.6405    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -1.1378    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -0.8240    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -1.7711    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544   -1.5432    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -0.3451   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    0.6031   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    0.3650   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -0.0144   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    2.7554    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014    1.5494   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276    1.9762   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -1.2682    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -2.0852    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -2.7237    1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -2.2839    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931    1.5661   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    1.1869   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792    0.6354   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -0.9281   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635    0.6114    0.0662 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