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
    4.7929    0.0186    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412    0.1895    0.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -0.1009   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4955   -1.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    0.0823    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -0.1994   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142   -0.5981   -1.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248   -0.0229   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221    0.5422    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    0.7129    1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948    0.3203    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -0.2405   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -0.4169   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911    1.0096    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056   -0.5544   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868   -0.4402    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    1.1810    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -0.4379    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624   -0.7949   -2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -0.7691   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254    0.8490    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    1.1546    2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994    0.4306    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859   -0.5513   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -0.8685   -1.6741 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