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
   -4.2210   -0.8222   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    0.4856   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    0.4343   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -0.3591    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321   -0.2827    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -1.2042   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824   -1.1276   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -0.0984   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734    0.8317    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    0.7130    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -0.0333   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    0.8771    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -0.0023   -1.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -1.2036    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2555   -0.6747   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446   -1.5750   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071    1.1100   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372    1.0389    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    1.4939   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    0.0885    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903   -1.4159    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -2.0125   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -1.8445   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496    1.6499    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727    1.4624    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.7943   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814    1.6620    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1557    0.8797   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354    0.7231   -2.1877 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