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
   -3.9611    0.5153    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302   -0.5842   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -0.8518   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    0.4150   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496    0.2912   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646   -0.0988   -1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256   -0.1883   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371    0.1074   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    0.4989    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    0.5862    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3791   -0.0219   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232    0.2377    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -1.2797    0.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231    1.4222   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.8023    1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707    0.2169    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1124   -1.4985   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266   -0.2732   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -1.6559   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826    0.6668   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    1.2614   -0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -0.3287   -2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -0.4973   -2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    0.7379    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    0.9028    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867   -0.3391   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186    0.5569    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996    0.1474    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -1.7489    1.2754 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