5,5-dichlorooctan-4-one

C8H14Cl2O — CID 10987199

IUPAC5,5-dichlorooctan-4-one
SMILESCCCC(=O)C(Cl)(Cl)CCC
InChIInChI=1S/C8H14Cl2O/c1-3-5-7(11)8(9,10)6-4-2/h3-6H2,1-2H3
InChIKeyNXDHLIVVEXRYAT-UHFFFAOYSA-N
MW197.10 g/mol
LogP3.33
Rot. Bonds5

About 5,5-dichlorooctan-4-one

5,5-dichlorooctan-4-one (PubChem CID 10987199) has the molecular formula C8H14Cl2O and a molecular weight of 197.10 g/mol. Its IUPAC name is 5,5-dichlorooctan-4-one.

Molecular Properties

Compound Name5,5-dichlorooctan-4-one
PubChem CID10987199
Molecular FormulaC8H14Cl2O
Molecular Weight197.10 g/mol
Exact Mass196.04
IUPAC Name5,5-dichlorooctan-4-one
SMILESCCCC(=O)C(Cl)(Cl)CCC
InChIInChI=1S/C8H14Cl2O/c1-3-5-7(11)8(9,10)6-4-2/h3-6H2,1-2H3
InChIKeyNXDHLIVVEXRYAT-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.10
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trichloropentan-2-one
CID 87815684
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CID 121217425
5-methyl-5-propan-2-yloctan-4-one
CID 123521732
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CID 137420614
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CID 19428789
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CID 101280297
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Frequently Asked Questions

What is the IUPAC name of 5,5-dichlorooctan-4-one?
The IUPAC name of 5,5-dichlorooctan-4-one (CID 10987199) is 5,5-dichlorooctan-4-one.
What is the SMILES notation for 5,5-dichlorooctan-4-one?
The canonical SMILES for 5,5-dichlorooctan-4-one is CCCC(=O)C(Cl)(Cl)CCC.
What is the InChIKey of 5,5-dichlorooctan-4-one?
The InChIKey is NXDHLIVVEXRYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Cl2O/c1-3-5-7(11)8(9,10)6-4-2/h3-6H2,1-2H3.
What are the key properties of 5,5-dichlorooctan-4-one?
5,5-dichlorooctan-4-one has a molecular weight of 197.10 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichlorooctan-4-one is sourced from PubChem (CID 10987199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).