Monomers

Methyl 3-phenyl-3-butenoate

Identifiers

IUPAC name
methyl 3-phenylbut-3-enoate
InchI
InChI=1S/C11H12O2/c1-9(8-11(12)13-2)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
InchI Key
CDFURAWOUYUFMW-UHFFFAOYSA-N
SMILES
COC(=O)CC(=C)c1ccccc1
Canonical SMILES
COC(=O)CC(=C)C1=CC=CC=C1
Isomeric SMILES
COC(=O)CC(=C)C1=CC=CC=C1
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
2.2629
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
    4.6617    0.6093    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903    0.8438    0.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023   -0.1598    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -1.2331   -0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    0.2012    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   -0.7498   -0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640   -1.9555   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -0.2482   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565    1.0394   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    1.5676   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714    0.7884   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -0.4783   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -0.9806   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    0.0196    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855    1.5765    0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440    0.0978   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    0.5336    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761    1.1621   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -2.6201   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430   -2.3854   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    1.6703    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320    2.5713    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9908    1.1870   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -1.0718   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -1.9852   -1.2781 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  1  0
  6  7  2  3
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers