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
   -4.5860   -0.2844   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -0.2821   -0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374   -0.9687    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451   -1.5574    1.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624   -1.0013   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    0.0555    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827    0.7998    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380    0.2441   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -0.6232   -0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.5122   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376    0.5478   -0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150    1.4218    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    1.2747    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432   -1.1795    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594   -0.2924   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978    0.6500    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -1.9850   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -0.7910   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    1.5704    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    0.6185    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -1.4329   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522   -1.1926   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904    0.6623   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    2.2487    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243    2.0092    1.1299 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