5-chloro-2-oxohexanoic acid

C6H9ClO3 — CID 138753393

IUPAC5-chloro-2-oxohexanoic acid
SMILESCC(Cl)CCC(=O)C(=O)O
InChIInChI=1S/C6H9ClO3/c1-4(7)2-3-5(8)6(9)10/h4H,2-3H2,1H3,(H,9,10)
InChIKeyJQLMNYFTFZXHJS-UHFFFAOYSA-N
MW164.59 g/mol
LogP1.05
Rot. Bonds4

About 5-chloro-2-oxohexanoic acid

5-chloro-2-oxohexanoic acid (PubChem CID 138753393) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is 5-chloro-2-oxohexanoic acid.

Molecular Properties

Compound Name5-chloro-2-oxohexanoic acid
PubChem CID138753393
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Name5-chloro-2-oxohexanoic acid
SMILESCC(Cl)CCC(=O)C(=O)O
InChIInChI=1S/C6H9ClO3/c1-4(7)2-3-5(8)6(9)10/h4H,2-3H2,1H3,(H,9,10)
InChIKeyJQLMNYFTFZXHJS-UHFFFAOYSA-N
XLogP1.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 162525089
5-chlorohexanoic acid
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(5R)-5-hydroxy-2,6-dioxoheptanoic acid
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6-amino-2-oxoheptanoic acid
CID 87327623
2,5-dichlorohexanoic acid
CID 101280267
4-chloro-1-phenylpentan-1-one
CID 14472970
5-chlorohexanoyl chloride
CID 71757929
8-chloro-4-oxononanoic acid
CID 56994510
carbonic acid;3-chloro-1-methoxybutane
CID 86749865
2-chlorotetradecan-5-one
CID 174533652
2-chlorohexadecan-5-one
CID 174534085
4-methyl-2-oxopentanoic acid;2-oxopentanoic acid
CID 159940817

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-oxohexanoic acid?
The IUPAC name of 5-chloro-2-oxohexanoic acid (CID 138753393) is 5-chloro-2-oxohexanoic acid.
What is the SMILES notation for 5-chloro-2-oxohexanoic acid?
The canonical SMILES for 5-chloro-2-oxohexanoic acid is CC(Cl)CCC(=O)C(=O)O.
What is the InChIKey of 5-chloro-2-oxohexanoic acid?
The InChIKey is JQLMNYFTFZXHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-4(7)2-3-5(8)6(9)10/h4H,2-3H2,1H3,(H,9,10).
What are the key properties of 5-chloro-2-oxohexanoic acid?
5-chloro-2-oxohexanoic acid has a molecular weight of 164.59 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-oxohexanoic acid is sourced from PubChem (CID 138753393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).