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
   -3.2308    0.9209   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -0.3697   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -1.1992    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536   -0.5444    1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -0.1622    1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -1.0258    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -0.6677    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501    0.5618    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    1.4448    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396    1.0670    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407    0.9703   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655    0.1819   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278   -1.5296    1.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196    1.5699   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    1.4033    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349    0.6936   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669   -0.9361   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056   -0.1139   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304   -2.1270    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -1.1819    2.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588    0.3781    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -2.0082    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -1.4019    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518    2.4118   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    1.7845    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    1.9551   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -0.8002   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206    0.5505   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   -1.8256    2.1305 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