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
   -4.3466    0.7696   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757    0.3208   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987    0.2954   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -0.1459   -1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671   -0.1243   -0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -1.2564   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857   -1.2886    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -0.1638    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    0.9476    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    0.9902   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -0.1952    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    0.8467    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396   -0.6226    0.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502    0.4295    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539    0.2978   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462    1.8692    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849   -0.6928   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282    0.9762   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784    1.3139   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    0.5117   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -1.1839   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767   -2.1582   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328   -2.1676    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321    1.8567    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    1.8881   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   -1.1102    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    1.8012    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899    0.7740    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625   -0.1262    1.4360 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