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
    3.8495   -0.4523    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5555   -0.6370    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    0.0773   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    0.8888   -0.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -0.1383   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690    0.7233   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222    0.1586   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945    0.0003   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -0.0823    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284    0.2602    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453   -1.4354   -0.6854 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3270    0.2497    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -0.9896    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -1.3420    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990   -1.2029   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    0.7005   -2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935    1.7591   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    0.8251   -2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633   -0.8126   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272    0.8622   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134    0.5563    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983   -1.1298    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -0.1968    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    1.3575    1.1487 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