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
    2.2992    1.9848    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    1.9608    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    0.7437   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701   -0.5522   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -0.6720   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859   -1.1794   -1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812   -1.3001   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -0.9212   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -0.4080    1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838   -0.2947    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9035   -1.0254   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217   -1.4917   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469    0.8344   -0.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    2.1172    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946    2.8513    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    1.0529    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    2.0066    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    2.8458   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    0.8739   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425   -1.3765   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -0.7000    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -1.4884   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872   -1.7023   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -0.1028    1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597    0.1007    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072   -0.6983    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7095   -1.5330   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -1.8276   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783   -0.0985   -0.4298 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