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
   -4.4722   -0.7828   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944    0.3214    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -0.1781    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.9903    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    0.6169    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461    0.1865    1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768   -0.1447    1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046   -0.0577    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275    0.3739   -0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849    0.6996   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104   -0.4169    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489   -0.3637   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -0.6154   -1.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -1.6942    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4815   -0.4029    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471   -0.9955   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766    0.7843    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6275    1.0970   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -1.0222    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838    1.7920   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3952    1.4468    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    0.1119    2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146   -0.4873    2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    0.4567   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    1.0342   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641   -0.7476    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -0.0444   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1943   -0.6375   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480   -1.3206   -1.4464 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