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
   -4.4186   -1.1460    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -0.1241   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667   -0.3842    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036    0.7047   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    0.5528   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180   -0.1942   -1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -0.3336   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809    0.2674   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    1.0072    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537    1.1467    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    0.1025   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815    0.6464    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -1.6342   -0.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9211   -2.1355    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6327   -0.9020    1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3850   -1.1779   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7631   -0.1691   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8224    0.8759    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -0.2664    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    0.6891   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339    1.6769   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821   -0.6686   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723   -0.9195   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852    1.5075    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    1.7426    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767   -0.5054   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    1.2486    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1433    0.5052    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -2.1128    0.3675 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