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
   -3.8867    1.4738    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582    2.0411    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3789    1.4762    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -0.0198    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -0.4851    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -0.8927   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541   -1.3324   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -1.3694   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -0.9523    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -0.5231    1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -1.8107   -1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -2.1547   -2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    2.0796    1.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    2.2190    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202    0.5369    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6985    1.3125    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784    1.8768    2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167    3.1433    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    1.7210   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581   -0.2610    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   -0.5923    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429   -0.8777   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -1.6371   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -0.9747    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -0.2000    2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195   -1.8673   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066   -2.4880   -2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -2.1225   -3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    2.6804    2.1784 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