5-chloro-4-methylpentan-2-one

C6H11ClO — CID 55303169

IUPAC5-chloro-4-methylpentan-2-one
SMILESCC(=O)CC(C)CCl
InChIInChI=1S/C6H11ClO/c1-5(4-7)3-6(2)8/h5H,3-4H2,1-2H3
InChIKeyUTKFYUFJBUUQPO-UHFFFAOYSA-N
MW134.61 g/mol
LogP1.84
Rot. Bonds3

About 5-chloro-4-methylpentan-2-one

5-chloro-4-methylpentan-2-one (PubChem CID 55303169) has the molecular formula C6H11ClO and a molecular weight of 134.61 g/mol. Its IUPAC name is 5-chloro-4-methylpentan-2-one.

Molecular Properties

Compound Name5-chloro-4-methylpentan-2-one
PubChem CID55303169
Molecular FormulaC6H11ClO
Molecular Weight134.61 g/mol
Exact Mass134.05
IUPAC Name5-chloro-4-methylpentan-2-one
SMILESCC(=O)CC(C)CCl
InChIInChI=1S/C6H11ClO/c1-5(4-7)3-6(2)8/h5H,3-4H2,1-2H3
InChIKeyUTKFYUFJBUUQPO-UHFFFAOYSA-N
XLogP1.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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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Related Compounds

chloro 4-chloro-3-methylbutanoate
CID 87670115
4,7-dimethyloctan-2-one
CID 21437689
4,7-dimethylnonan-2-one
CID 87291820
4-methyl-5-(methylamino)pentan-2-one
CID 20632141
ethane;4-methylheptan-2-one
CID 142986053
(4R,6R)-4,6-dimethyloctan-2-one
CID 15199451
methyl 3-methyl-5-oxohexanoate
CID 13198405
(4R)-4-methoxypentan-2-one
CID 10749159
4-(chloromethyl)-6-methylhept-5-en-2-one
CID 174999987
4-methyloct-6-en-2-one
CID 54170853
(4R,6S)-4,6-dimethyloct-7-en-2-one
CID 59788969
4-methylpentan-2-one;propane
CID 22138072

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methylpentan-2-one?
The IUPAC name of 5-chloro-4-methylpentan-2-one (CID 55303169) is 5-chloro-4-methylpentan-2-one.
What is the SMILES notation for 5-chloro-4-methylpentan-2-one?
The canonical SMILES for 5-chloro-4-methylpentan-2-one is CC(=O)CC(C)CCl.
What is the InChIKey of 5-chloro-4-methylpentan-2-one?
The InChIKey is UTKFYUFJBUUQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO/c1-5(4-7)3-6(2)8/h5H,3-4H2,1-2H3.
What are the key properties of 5-chloro-4-methylpentan-2-one?
5-chloro-4-methylpentan-2-one has a molecular weight of 134.61 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methylpentan-2-one is sourced from PubChem (CID 55303169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).