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
    4.5474    0.7124    0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    0.1687    0.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021   -0.1820   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625   -0.0097   -1.4360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -0.7526   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    0.3181   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    1.5194   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727   -0.0665    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134   -1.3715    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187   -1.7528    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520   -0.8594    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185    0.4317    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    0.8200   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    1.3055   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710    1.4060    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401   -0.0518    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -1.1983    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -1.5508   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816    2.3415   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377    1.7296   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -2.0921    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -2.7773    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924   -1.1355    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4873    1.1886    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683    1.8589   -0.3429 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