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
    3.7472    1.4322    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    0.6281    0.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -0.5933    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105   -0.8602    0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -1.5475   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380   -1.6673   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795   -0.9328   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    0.2405    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    0.9183    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534    0.4211   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551   -0.7620   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565   -1.4324   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183    1.1808   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615    0.8296    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487    2.2073    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033    2.0070    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922   -2.4646   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651   -2.7134   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    0.7131    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    1.8288    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630   -1.1609   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -2.3754   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5777    0.9010    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339    2.2775   -0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753    0.9243   -1.0442 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