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
   -4.5393   -0.4659    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    0.5649    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812   -0.0651    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202    1.0976   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719    0.6645   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    0.3207   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -0.0935   -1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351   -0.1808   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    0.1591    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    0.5788    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -0.6262   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297   -0.7218    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -0.9722   -0.8515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229   -1.4073    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3051   -0.0088    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0313   -0.6671   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    1.1469   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289    1.2872    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720   -0.5804    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    1.5467   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    1.8132    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    0.3654   -2.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -0.3650   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632    0.1049    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    0.8380    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457   -0.8816   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155   -0.5002    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1645   -1.0620    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   -1.8900   -0.4953 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