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
   -3.4059    1.0125    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529    0.9208    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -0.4087   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -0.6425   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -0.6545   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -1.7468   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850   -1.6973   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -0.4762    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    0.6342   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.5377   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -0.4186    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    0.6891    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227   -0.3400   -1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    1.0098    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323    2.0038    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057    0.1880    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836    1.0446    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    1.7203   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274   -1.2351    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    0.1384   -2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -1.6142   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060   -2.7024   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233   -2.5561    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239    1.6003   -0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654    1.4699   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -1.3329    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429    0.7086    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    1.6469    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952    0.5003   -1.6554 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