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
    4.6602    1.0639    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353    0.9637    0.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    0.3739   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -0.0019   -1.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132    0.3126    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   -0.2813   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.7595   -1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -0.3396   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    0.1876    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    0.1515    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925   -0.4008    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489   -0.9168   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -0.8764   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885    1.1077    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278    0.1687   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    1.9493   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.3741    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -0.2076    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788   -0.7564   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   -1.2055   -2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444    0.6191    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359    0.5597    2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833   -0.4288    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282   -1.3649   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -1.2922   -1.8804 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