1,1-dichloro-4-methylpentan-2-one

C6H10Cl2O — CID 5323818

IUPAC1,1-dichloro-4-methylpentan-2-one
SMILESCC(C)CC(=O)C(Cl)Cl
InChIInChI=1S/C6H10Cl2O/c1-4(2)3-5(9)6(7)8/h4,6H,3H2,1-2H3
InChIKeyUBXSUXLQWXOKLD-UHFFFAOYSA-N
MW169.05 g/mol
LogP2.41
Rot. Bonds3

About 1,1-dichloro-4-methylpentan-2-one

1,1-dichloro-4-methylpentan-2-one (PubChem CID 5323818) has the molecular formula C6H10Cl2O and a molecular weight of 169.05 g/mol. Its IUPAC name is 1,1-dichloro-4-methylpentan-2-one.

Molecular Properties

Compound Name1,1-dichloro-4-methylpentan-2-one
PubChem CID5323818
Molecular FormulaC6H10Cl2O
Molecular Weight169.05 g/mol
Exact Mass168.01
IUPAC Name1,1-dichloro-4-methylpentan-2-one
SMILESCC(C)CC(=O)C(Cl)Cl
InChIInChI=1S/C6H10Cl2O/c1-4(2)3-5(9)6(7)8/h4,6H,3H2,1-2H3
InChIKeyUBXSUXLQWXOKLD-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
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 1,1-dichloro-4-methylpentan-2-one?
The IUPAC name of 1,1-dichloro-4-methylpentan-2-one (CID 5323818) is 1,1-dichloro-4-methylpentan-2-one.
What is the SMILES notation for 1,1-dichloro-4-methylpentan-2-one?
The canonical SMILES for 1,1-dichloro-4-methylpentan-2-one is CC(C)CC(=O)C(Cl)Cl.
What is the InChIKey of 1,1-dichloro-4-methylpentan-2-one?
The InChIKey is UBXSUXLQWXOKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl2O/c1-4(2)3-5(9)6(7)8/h4,6H,3H2,1-2H3.
What are the key properties of 1,1-dichloro-4-methylpentan-2-one?
1,1-dichloro-4-methylpentan-2-one has a molecular weight of 169.05 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-4-methylpentan-2-one is sourced from PubChem (CID 5323818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).