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
   -1.8309    1.5678    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082    0.5601    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -0.8492    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021   -1.5363   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562   -0.9433   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -1.2005    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -0.6915    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    0.1019    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    0.3663   -1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -0.1459   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482    0.6308    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    1.3842   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -1.5839    0.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783    1.9111   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    2.4816    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582    1.2303    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647    0.5368   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    0.9359    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -0.9484    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716   -2.6411    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538   -1.5726   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   -1.8191    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317   -0.8897    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370    0.9843   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    0.0988   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326    0.3723    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    1.6946   -1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099    1.7341   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7101   -1.7691   -0.7274 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