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
    4.5584    0.1087    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    0.5249   -0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    0.4562    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767    0.0198    1.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924    0.8984    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -0.3114    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -1.5118    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -0.1823   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    1.0990   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    1.3536   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894    0.2585   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -1.0207   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -1.2510   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319   -0.6972   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760    0.9351    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081   -0.2780    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144    1.4695   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    1.5050    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -2.4354    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -1.5918    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    1.9405   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5021    2.3757   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400    0.4536   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2325   -1.8500   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831   -2.2689    0.0148 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