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
    3.4216    1.1214    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    0.9318   -0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -0.2689   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844   -1.2691    0.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -0.4684   -1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636   -1.0911   -1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -2.2705   -1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -0.3479   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -0.8894    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -0.1520    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911    1.1958    1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509    1.7584    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    1.0325   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    2.1762    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959    0.6233    0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333    0.6381    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817    0.4883   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -1.1430   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -2.8115   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   -2.7300   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951   -1.9761    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807   -0.6273    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    1.8046    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    2.8203    0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    1.4545   -0.6741 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