3-chloro-4-methylpentan-2-one

C6H11ClO — CID 11815886

IUPAC3-chloro-4-methylpentan-2-one
SMILESCC(=O)C(Cl)C(C)C
InChIInChI=1S/C6H11ClO/c1-4(2)6(7)5(3)8/h4,6H,1-3H3
InChIKeyOLBUMMGFVTVKFF-UHFFFAOYSA-N
MW134.61 g/mol
LogP1.84
Rot. Bonds2

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

3-chloro-4-methylpentan-2-one (PubChem CID 11815886) has the molecular formula C6H11ClO and a molecular weight of 134.61 g/mol. Its IUPAC name is 3-chloro-4-methylpentan-2-one.

Molecular Properties

Compound Name3-chloro-4-methylpentan-2-one
PubChem CID11815886
Molecular FormulaC6H11ClO
Molecular Weight134.61 g/mol
Exact Mass134.05
IUPAC Name3-chloro-4-methylpentan-2-one
SMILESCC(=O)C(Cl)C(C)C
InChIInChI=1S/C6H11ClO/c1-4(2)6(7)5(3)8/h4,6H,1-3H3
InChIKeyOLBUMMGFVTVKFF-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 3-chloro-4-methylpentan-2-one?
The IUPAC name of 3-chloro-4-methylpentan-2-one (CID 11815886) is 3-chloro-4-methylpentan-2-one.
What is the SMILES notation for 3-chloro-4-methylpentan-2-one?
The canonical SMILES for 3-chloro-4-methylpentan-2-one is CC(=O)C(Cl)C(C)C.
What is the InChIKey of 3-chloro-4-methylpentan-2-one?
The InChIKey is OLBUMMGFVTVKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO/c1-4(2)6(7)5(3)8/h4,6H,1-3H3.
What are the key properties of 3-chloro-4-methylpentan-2-one?
3-chloro-4-methylpentan-2-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 3-chloro-4-methylpentan-2-one is sourced from PubChem (CID 11815886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).