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
    5.5684    0.4810    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2028    0.7712    0.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    0.0173   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251   -0.9217   -0.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    0.2482    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618   -0.5019   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489   -0.3313   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -1.1636   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -0.9894   -0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024    0.0028   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202    0.8348    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    0.6601    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7913    0.1427    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359   -0.0283    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505   -0.1994   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    1.4395   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    1.0648    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -1.2954   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -1.9663   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611   -1.6557   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    1.6163    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    1.3551    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359    0.6894    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291   -0.8813    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2445    0.6109   -0.7654 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