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
   -3.3745    1.5285    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    0.3934    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -0.3198   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -1.4754   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -1.0185   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084   -0.6414   -1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176   -0.2077   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630   -0.1369   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -0.5165    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439   -0.9475    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176    0.3061   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338    0.6722   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348    0.5984   -1.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543    1.0445    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931    1.9053   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    2.3431    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258    0.8285    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -0.2863    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5073   -0.7076   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -1.8671   -1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -2.2977    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -0.6950   -2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    0.0659   -2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -0.4702    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -1.2460    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991    0.3474    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    1.0068   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2382    0.6603   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    1.1335   -1.0910 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