Monomers

1-(4-Ethenylphenyl)butan-2-ol

Identifiers

IUPAC name
1-(4-ethenylphenyl)butan-2-ol
InchI
InChI=1S/C12H16O/c1-3-10-5-7-11(8-6-10)9-12(13)4-2/h3,5-8,12-13H,1,4,9H2,2H3
InchI Key
CHDUJEXBCJDVMA-UHFFFAOYSA-N
SMILES
CCC(Cc1ccc(cc1)C=C)O
Canonical SMILES
CCC(CC1=CC=C(C=C1)C=C)O
Isomeric SMILES
CCC(CC1=CC=C(C=C1)C=C)O
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C12H16O
Heavy Atom Count
13
Molecular Weight
176.259
Exact Molecular Weight
176.1201
Valence Electrons
70
Radical Electrons
0
tPSA
20.23
MolLogP
2.643
H Bond Acceptors
1
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1

MOL File


     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.0793   -0.1543   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951    0.8839    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882    1.0004    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -0.3529    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754   -0.3668    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228   -0.6932   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056   -0.6966   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163   -0.3801    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2517   -0.0512    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -0.0482    1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713   -0.3797    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -0.6773   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    1.3853   -1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891   -1.1865   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529   -0.0857   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1673    0.0600   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    0.6724    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9429    1.8630    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    1.7246    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466   -0.5529    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -1.1074   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -0.9461   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923   -0.9620   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836    0.2024    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734    0.2099    2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094   -0.1154    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022   -0.9437   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611   -0.6603   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    2.3586   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  2  3
  3 13  1  0
 10  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 13 29  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers