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
    4.1687    0.5812    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   -0.4771   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -0.3030   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382   -0.3443    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -0.1595    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    1.0951    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448    1.2746    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811    0.1913   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -1.0675   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770   -1.2226    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3167    0.4163   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813   -0.5518   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    0.8378   -1.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732    0.6817    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439    0.2721    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024    1.5544   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921   -0.4033   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146   -1.4746   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -1.1748   -1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294    0.4265    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -1.3318    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    1.9608    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    2.2857    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -1.9520   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388   -2.2278    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168    1.4383   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838   -1.5793   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2492   -0.3388   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256    1.5925   -1.0620 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