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
    4.7328   -0.7402   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -1.0480   -0.3305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -0.0269   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    1.0541    0.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090   -0.4022   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    0.6372    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3420    1.8407    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.2825    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    1.1664    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628    0.8047    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629   -0.5200   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -1.4643   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495   -1.0602   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    0.3645   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365   -1.0202    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936   -1.2009   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -0.8812   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -1.2596    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408    2.2146    0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476    2.5809    0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    2.2205    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337    1.5582    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1100   -0.7836   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571   -2.4984   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844   -1.8187   -0.1496 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