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
   -3.3571   -0.5910    2.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940   -0.5386    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -0.6265    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    0.5321    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153    0.4152    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4632    1.0175   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    0.9270   -1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    0.2229   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540   -0.3861    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158   -0.2898    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    0.0973   -1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622    0.6346   -2.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -0.5122   -1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759    0.3964    2.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278   -0.8111    2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9918   -1.4223    2.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831    0.3929    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612   -1.4334    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -1.5747    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    1.5069    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    0.4359    1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228    1.5851   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    1.4231   -2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505   -0.9392    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343   -0.7722    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7963   -0.4796   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.5006   -3.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    1.2169   -3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563   -1.2351   -1.3520 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