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
    3.6364   -0.3492    1.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465    0.3708    0.6633 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908   -0.0114    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -1.0516    0.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    0.7594   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    0.1462   -1.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.2930   -2.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858    0.0717   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -0.5891   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   -0.6380    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858   -0.0079    1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    0.6645    1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    0.6924    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210   -0.9236    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    0.3887    2.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -1.0549    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    0.9029   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459    1.7824   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -0.2164   -3.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -0.7406   -3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -1.0882   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310   -1.1743   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679   -0.0203    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    1.1548    2.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987    1.2247    0.8721 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