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
    3.8564    1.3016    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    0.1519    0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158   -0.1536    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    0.6153   -0.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214   -1.3336    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   -1.4388   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440   -2.5006   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -0.4322   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    0.5857    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959    1.5945    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807    1.5507   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    0.5432   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309   -0.4593   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865    1.2576   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8174    1.3222    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655    2.2000    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059   -1.2975    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -2.2494    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -2.6824   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -3.2555   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    0.6542    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    2.3973    1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8446    2.3132   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0647    0.5302   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931   -1.2145   -1.8318 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