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
    3.4232    1.2734   -1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    0.6918   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718   -0.8196   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -1.4197    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -0.8514    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    0.2788    1.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    0.7992    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    0.2583    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628   -0.8667   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890   -1.4169   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631    0.8511    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    0.3715   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -1.1123   -1.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108    0.5476   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    1.6314   -2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282    2.1553   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    1.1633   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    0.8795    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -1.2193   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014   -1.2322    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -2.5034    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    0.7193    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385    1.6805    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486   -1.3496   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054   -2.3077   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569    1.7397    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6828   -0.4933   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7691    0.8509   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -0.2996   -2.1660 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