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
   -4.4693   -0.8228    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298    0.2505    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -0.3477    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    0.7860    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038    0.3911   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    0.1510   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -0.2130   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -0.3369   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -0.0946    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    0.2716    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184   -0.7264   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828   -0.8774    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207   -1.2028   -0.8490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573   -1.3093    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968   -1.5423   -0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570   -0.3166    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701    0.8663   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136    0.8876    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177   -0.9372    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    1.3254   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717    1.4764    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267    0.2639   -2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100   -0.4006   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595   -0.1931    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074    0.4595    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -0.9120   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584   -0.7295    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993   -1.1693    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -0.7890   -1.6607 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