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
   -4.0524    0.8654   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    0.5877   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769    0.6190   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -0.4299   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -0.4367    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404    0.3285    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722    0.2703    1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -0.5362    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -1.3026   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547   -1.2438   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026   -0.5570    1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002   -1.3047    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355    1.8514   -0.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    0.0100    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0780    1.0308   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653    1.7745    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414    1.3123   -2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575   -0.4105   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509    0.4407   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.2160    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628   -1.4007   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2563    0.9662    1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    0.8696    2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722   -1.9539   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -1.8547   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4170    0.0683    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071   -1.9727    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142   -1.2819    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850    2.5584   -1.3362 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