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
    4.7596    0.7307   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878    0.9904   -0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980    0.0922    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724   -0.8795    0.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    0.3932   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.5435    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   -1.5803    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -0.2891   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206   -1.1985    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262   -0.8757   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0018    0.3430   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150    1.2611   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342    0.9149   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758    0.4546    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563   -0.0911   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005    1.6625   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105    0.5503   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543    1.4522    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -1.9235    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353   -2.2331    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -2.1688    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109   -1.6082   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0216    0.6222   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    2.2350   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    1.6889   -0.8220 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