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
    4.2648    0.6858   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -0.4320   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475   -0.1436   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -1.1997    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -0.7918    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8993   -1.2223   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -0.8688   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -0.0610   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330    0.3554    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118    0.0007    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    0.2859   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689    1.0387    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577    1.0645    0.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    0.2722   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    1.1438   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069    1.4686   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -0.4151    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476   -1.4255   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.0678   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -2.1877   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -1.3122    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -1.8597   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330   -1.2051   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320    0.9824    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    0.3517    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894   -0.0742   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212    1.4670    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142    1.2895    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    1.1851    1.3191 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