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
    4.7509    0.6604   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    0.9795    0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    0.0552   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8049   -0.9722   -0.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074    0.4075    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -0.5700   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -1.6732   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049   -0.2430    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979   -1.1735    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090   -0.8663    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    0.4264    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886    1.3905    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106    1.0618    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0312   -0.3245    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970    1.4609    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346    0.5901   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642    1.3954   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118    0.6661    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -2.0651   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913   -2.3129   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -2.2129   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637   -1.6328    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9866    0.7148    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122    2.4123    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    1.8255    0.5048 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