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
   -4.0318    0.4839    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789   -0.5284   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133   -0.2923   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826   -0.4140    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478   -0.1832    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    1.0744    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384    1.2059    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411    0.1304    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -1.1449   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -1.2668    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    0.2408   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821    1.3898   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041   -1.1834   -1.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0832    0.6747    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254    1.4106    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247    0.0502    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -0.4558   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677   -1.5498   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779    0.7281   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391    0.2445    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556   -1.4601    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645    1.9565    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581    2.2172    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.0229   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -2.2624    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416   -0.6649   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962    2.3282    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625    1.4095   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364   -2.1159   -1.3976 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