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
   -4.4464    0.5889    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5013   -0.5838   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674   -0.1068    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -1.2548    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893   -0.7576    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -0.6317    1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -0.1649    1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    0.1901    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2544    0.0530   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -0.4159   -1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    0.6826    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090    1.0381   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    0.8035   -0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834    0.7902    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647    0.3909   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907    1.4844   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -1.2507    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524   -1.2055   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204    0.3934    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2063   -1.7740   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309   -2.0160    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -0.8969    2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -0.0517    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    0.3084   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960   -0.4983   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290    0.7624    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0256    1.4001   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193    0.9809   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    1.7418   -0.5950 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