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
    3.6956    1.2628   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    0.5197    0.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623   -0.0940   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    0.0200   -1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -0.8640    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -1.4017    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -2.7007    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -0.4303    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    0.9149    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    1.8572    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    1.4477   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    0.1083   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923   -0.8068   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    2.3256   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    1.2154   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    0.8081   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710   -1.7267    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302   -0.1714    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346   -3.3748    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -3.1726    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    1.2583    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    2.9129    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    2.1800   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170   -0.2101   -1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875   -1.8778   -0.5180 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