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
    5.4275    0.9269    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297    1.1682    0.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586    0.1291    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -1.0228   -0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.3848    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110   -0.6191   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -0.4737   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845    0.7697    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    0.9049    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383   -0.2124   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -1.4556   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -1.6053   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7337   -0.0831   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9129    1.9064    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751    0.2829   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    0.4975    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.4145    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243   -1.6060   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684    1.6693    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185    1.8995    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -2.3492   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -2.5527   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0178    0.0439   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0138    0.8994    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2364   -0.9169    0.3449 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