4,4-dichlorohexan-3-one

C6H10Cl2O — CID 17556

IUPAC4,4-dichlorohexan-3-one
SMILESCCC(=O)C(Cl)(Cl)CC
InChIInChI=1S/C6H10Cl2O/c1-3-5(9)6(7,8)4-2/h3-4H2,1-2H3
InChIKeyZQBGKIGYOVBXJP-UHFFFAOYSA-N
MW169.05 g/mol
LogP2.55
Rot. Bonds3

About 4,4-dichlorohexan-3-one

4,4-dichlorohexan-3-one (PubChem CID 17556) has the molecular formula C6H10Cl2O and a molecular weight of 169.05 g/mol. Its IUPAC name is 4,4-dichlorohexan-3-one.

Molecular Properties

Compound Name4,4-dichlorohexan-3-one
PubChem CID17556
Molecular FormulaC6H10Cl2O
Molecular Weight169.05 g/mol
Exact Mass168.01
IUPAC Name4,4-dichlorohexan-3-one
SMILESCCC(=O)C(Cl)(Cl)CC
InChIInChI=1S/C6H10Cl2O/c1-3-5(9)6(7,8)4-2/h3-4H2,1-2H3
InChIKeyZQBGKIGYOVBXJP-UHFFFAOYSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.05
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dichlorohexan-3-one?
The IUPAC name of 4,4-dichlorohexan-3-one (CID 17556) is 4,4-dichlorohexan-3-one.
What is the SMILES notation for 4,4-dichlorohexan-3-one?
The canonical SMILES for 4,4-dichlorohexan-3-one is CCC(=O)C(Cl)(Cl)CC.
What is the InChIKey of 4,4-dichlorohexan-3-one?
The InChIKey is ZQBGKIGYOVBXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl2O/c1-3-5(9)6(7,8)4-2/h3-4H2,1-2H3.
What are the key properties of 4,4-dichlorohexan-3-one?
4,4-dichlorohexan-3-one has a molecular weight of 169.05 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichlorohexan-3-one is sourced from PubChem (CID 17556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).