Monomers

1-(4-Chlorocyclohexyl)prop-2-en-1-one

Identifiers

IUPAC name
1-(4-chlorocyclohexyl)prop-2-en-1-one
InchI
InChI=1S/C9H13ClO/c1-2-9(11)7-3-5-8(10)6-4-7/h2,7-8H,1,3-6H2
InchI Key
VQNBPHMZPMBSKV-UHFFFAOYSA-N
SMILES
C=CC(=O)C1CCC(CC1)Cl
Canonical SMILES
C=CC(=O)C1CCC(CC1)Cl
Isomeric SMILES
C=CC(=O)C1CCC(CC1)Cl
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H13ClO
Heavy Atom Count
11
Molecular Weight
172.655
Exact Molecular Weight
172.0655
Valence Electrons
62
Radical Electrons
0
tPSA
17.07
MolLogP
2.5391
H Bond Acceptors
1
H Bond Donors
0
Aliphatic Carbocycles
1
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
0

MOL File


     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.8639    0.8852   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596    0.6784    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7006   -0.2026   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -0.7963   -1.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719   -0.3918    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    0.9527    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323    0.6357    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -0.1314    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362   -0.9679   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656   -1.4037   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324    1.0678   -0.6937 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5394    1.5409    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638    0.3938   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    1.2140    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -0.7124    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    1.2048   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    1.7127    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707   -0.0364    1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091    1.5597    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2223   -0.7350    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -0.4894   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   -1.8998   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309   -2.3589    0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -1.7202   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers