2-chloro-4-methylpentan-3-one

C6H11ClO — CID 12886791

IUPAC2-chloro-4-methylpentan-3-one
SMILESCC(C)C(=O)C(C)Cl
InChIInChI=1S/C6H11ClO/c1-4(2)6(8)5(3)7/h4-5H,1-3H3
InChIKeyYZZGXNYEUGNGFC-UHFFFAOYSA-N
MW134.61 g/mol
LogP1.84
Rot. Bonds2

About 2-chloro-4-methylpentan-3-one

2-chloro-4-methylpentan-3-one (PubChem CID 12886791) has the molecular formula C6H11ClO and a molecular weight of 134.61 g/mol. Its IUPAC name is 2-chloro-4-methylpentan-3-one.

Molecular Properties

Compound Name2-chloro-4-methylpentan-3-one
PubChem CID12886791
Molecular FormulaC6H11ClO
Molecular Weight134.61 g/mol
Exact Mass134.05
IUPAC Name2-chloro-4-methylpentan-3-one
SMILESCC(C)C(=O)C(C)Cl
InChIInChI=1S/C6H11ClO/c1-4(2)6(8)5(3)7/h4-5H,1-3H3
InChIKeyYZZGXNYEUGNGFC-UHFFFAOYSA-N
XLogP1.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.61
LogP ≤ 51.84
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 2-chloro-4-methylpentan-3-one?
The IUPAC name of 2-chloro-4-methylpentan-3-one (CID 12886791) is 2-chloro-4-methylpentan-3-one.
What is the SMILES notation for 2-chloro-4-methylpentan-3-one?
The canonical SMILES for 2-chloro-4-methylpentan-3-one is CC(C)C(=O)C(C)Cl.
What is the InChIKey of 2-chloro-4-methylpentan-3-one?
The InChIKey is YZZGXNYEUGNGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO/c1-4(2)6(8)5(3)7/h4-5H,1-3H3.
What are the key properties of 2-chloro-4-methylpentan-3-one?
2-chloro-4-methylpentan-3-one has a molecular weight of 134.61 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylpentan-3-one is sourced from PubChem (CID 12886791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).