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
   -4.0629   -0.1504    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207    0.1941   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316    0.4071   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838   -0.8202    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -0.5155   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -0.7603   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -0.4824   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752    0.0487   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    0.2819    1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    0.0095    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    0.3504   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558    0.8507    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    0.6796   -1.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447    0.0985    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345    0.5044    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   -1.1879    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838    1.1631   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300   -0.5336   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    1.2291    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -1.1008    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -1.7037   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489   -1.1748   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -0.6516   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    0.6926    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    0.1964    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    0.1519   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    1.1006    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331    1.0540    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035    0.0684   -2.3679 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