2-chloro-4-methyl-3-oxopentanoic acid

C6H9ClO3 — CID 18673001

IUPAC2-chloro-4-methyl-3-oxopentanoic acid
SMILESCC(C)C(=O)C(Cl)C(=O)O
InChIInChI=1S/C6H9ClO3/c1-3(2)5(8)4(7)6(9)10/h3-4H,1-2H3,(H,9,10)
InChIKeyJQWUZAPSMAMMLM-UHFFFAOYSA-N
MW164.59 g/mol
LogP0.90
Rot. Bonds3

About 2-chloro-4-methyl-3-oxopentanoic acid

2-chloro-4-methyl-3-oxopentanoic acid (PubChem CID 18673001) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is 2-chloro-4-methyl-3-oxopentanoic acid.

Molecular Properties

Compound Name2-chloro-4-methyl-3-oxopentanoic acid
PubChem CID18673001
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Name2-chloro-4-methyl-3-oxopentanoic acid
SMILESCC(C)C(=O)C(Cl)C(=O)O
InChIInChI=1S/C6H9ClO3/c1-3(2)5(8)4(7)6(9)10/h3-4H,1-2H3,(H,9,10)
InChIKeyJQWUZAPSMAMMLM-UHFFFAOYSA-N
XLogP0.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-3-oxopentanoic acid?
The IUPAC name of 2-chloro-4-methyl-3-oxopentanoic acid (CID 18673001) is 2-chloro-4-methyl-3-oxopentanoic acid.
What is the SMILES notation for 2-chloro-4-methyl-3-oxopentanoic acid?
The canonical SMILES for 2-chloro-4-methyl-3-oxopentanoic acid is CC(C)C(=O)C(Cl)C(=O)O.
What is the InChIKey of 2-chloro-4-methyl-3-oxopentanoic acid?
The InChIKey is JQWUZAPSMAMMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-3(2)5(8)4(7)6(9)10/h3-4H,1-2H3,(H,9,10).
What are the key properties of 2-chloro-4-methyl-3-oxopentanoic acid?
2-chloro-4-methyl-3-oxopentanoic acid has a molecular weight of 164.59 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-3-oxopentanoic acid is sourced from PubChem (CID 18673001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).