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
   -4.1241    0.8602   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548   -0.2553    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -0.1933    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   -0.2206   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -0.1540   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359    1.0533   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    1.0585    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770   -0.1260    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -1.3521    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -1.3521   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925   -0.1277    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157    0.9445    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -1.2790    1.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    1.7654   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550    0.5261   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0977    1.1927   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311   -1.2159   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -0.2298    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    0.7264    1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5166    0.6178   -1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -1.1493   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305    1.9771   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    2.0067    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -2.2595    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -2.3128   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663   -1.1073    0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822    0.8285    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.9191    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -2.1419    0.8866 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