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
   -2.9427    0.8518   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305    1.0899    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -0.1105    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -1.1943    0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501   -0.8098    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -0.9142    1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -0.5501    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.0432    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002    0.0689   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676   -0.3106   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    0.3279   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873    0.8081   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -0.6671    1.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387    1.6941   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275   -0.1228   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692    0.9282   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    1.5407    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    1.8133    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    0.2165    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -2.1072    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -1.5225   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045   -1.3037    2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590   -0.6400    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870    0.4606   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -0.1853   -1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    0.2060    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755    0.9567   -2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596    1.0723   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -1.5537    1.7640 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