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
    3.5432   -0.0002    1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    0.7843    0.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8689    0.2915    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -0.8694    0.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    1.1042   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646    0.3452   -1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    0.0572   -2.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -0.0692   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    0.3799    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502    0.0019    1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -0.8330    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1514   -1.2886   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -0.8936   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -0.8589    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -0.4113    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539    0.6404    2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    1.3062   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    2.0907   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    0.3645   -3.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -0.4835   -3.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079    1.0350    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067    0.3703    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -1.1020    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143   -1.9377   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139   -1.2724   -2.1155 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