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
   -2.0844   -0.9570   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826    0.0907   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938    1.3894   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    1.4333    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    0.6698    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    1.1759   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    0.4225   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -0.8396    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -1.3510    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   -0.5998    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329   -1.6820    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143   -1.3049   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037    2.0413   -1.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -1.3963   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -0.5641   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250   -1.8159   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   -0.3546    0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8161    0.2628   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2544    2.0318    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364    1.1332    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877    2.5183    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    2.1710   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609    0.8412   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165   -2.3489    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -0.9944    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   -2.6735    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642   -0.3401   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3545   -1.9637   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    3.0045   -1.1902 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