4-chloro-2,5-dimethylhexan-3-one

C8H15ClO — CID 71435660

IUPAC4-chloro-2,5-dimethylhexan-3-one
SMILESCC(C)C(=O)C(Cl)C(C)C
InChIInChI=1S/C8H15ClO/c1-5(2)7(9)8(10)6(3)4/h5-7H,1-4H3
InChIKeyFPCHVATUIQGKPZ-UHFFFAOYSA-N
MW162.66 g/mol
LogP2.47
Rot. Bonds3

About 4-chloro-2,5-dimethylhexan-3-one

4-chloro-2,5-dimethylhexan-3-one (PubChem CID 71435660) has the molecular formula C8H15ClO and a molecular weight of 162.66 g/mol. Its IUPAC name is 4-chloro-2,5-dimethylhexan-3-one.

Molecular Properties

Compound Name4-chloro-2,5-dimethylhexan-3-one
PubChem CID71435660
Molecular FormulaC8H15ClO
Molecular Weight162.66 g/mol
Exact Mass162.08
IUPAC Name4-chloro-2,5-dimethylhexan-3-one
SMILESCC(C)C(=O)C(Cl)C(C)C
InChIInChI=1S/C8H15ClO/c1-5(2)7(9)8(10)6(3)4/h5-7H,1-4H3
InChIKeyFPCHVATUIQGKPZ-UHFFFAOYSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.66
LogP ≤ 52.47
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-chloro-2,5-dimethylhexan-3-one?
The IUPAC name of 4-chloro-2,5-dimethylhexan-3-one (CID 71435660) is 4-chloro-2,5-dimethylhexan-3-one.
What is the SMILES notation for 4-chloro-2,5-dimethylhexan-3-one?
The canonical SMILES for 4-chloro-2,5-dimethylhexan-3-one is CC(C)C(=O)C(Cl)C(C)C.
What is the InChIKey of 4-chloro-2,5-dimethylhexan-3-one?
The InChIKey is FPCHVATUIQGKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO/c1-5(2)7(9)8(10)6(3)4/h5-7H,1-4H3.
What are the key properties of 4-chloro-2,5-dimethylhexan-3-one?
4-chloro-2,5-dimethylhexan-3-one has a molecular weight of 162.66 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-dimethylhexan-3-one is sourced from PubChem (CID 71435660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).