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
   -3.8572    1.3066   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600   -0.0546    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -0.1991    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -0.0561   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023   -0.1846   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    0.9107   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    0.8426   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -0.3664   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -1.4879   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -1.3958   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -0.4617    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954    0.5771    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -1.4980    1.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535    1.6386    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516    1.2853   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346    2.0767    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -0.1647    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101   -0.8022   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    0.4925    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347    0.9107   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -0.8528   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    1.8691   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615    1.7873    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -2.4560   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -2.2640   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831   -1.4361   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824    0.4643    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559    1.5966    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727   -2.0779    0.6124 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