2-chloro-5-oxopentanoic acid

C5H7ClO3 — CID 54235519

IUPAC2-chloro-5-oxopentanoic acid
SMILESO=CCCC(Cl)C(=O)O
InChIInChI=1S/C5H7ClO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2H2,(H,8,9)
InChIKeyQMHIKUCAFOYQAD-UHFFFAOYSA-N
MW150.56 g/mol
LogP0.66
Rot. Bonds4

About 2-chloro-5-oxopentanoic acid

2-chloro-5-oxopentanoic acid (PubChem CID 54235519) has the molecular formula C5H7ClO3 and a molecular weight of 150.56 g/mol. Its IUPAC name is 2-chloro-5-oxopentanoic acid.

Molecular Properties

Compound Name2-chloro-5-oxopentanoic acid
PubChem CID54235519
Molecular FormulaC5H7ClO3
Molecular Weight150.56 g/mol
Exact Mass150.01
IUPAC Name2-chloro-5-oxopentanoic acid
SMILESO=CCCC(Cl)C(=O)O
InChIInChI=1S/C5H7ClO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2H2,(H,8,9)
InChIKeyQMHIKUCAFOYQAD-UHFFFAOYSA-N
XLogP0.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.56
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6,6-trichlorohex-5-enoic acid
CID 131230160
2,5,5-trichloropentanoic acid
CID 101279897
2,5-dichlorohexanoic acid
CID 101280267
4-chloro-4-fluorobutanal
CID 175421557
sodium;2-chloropentanedioic acid;hydride
CID 173293436
(2R)-2-chlorohexanoic acid
CID 12732681
2-chloro-6-methylheptanoic acid
CID 163210287
3-methyl-6-oxohexanoic acid
CID 73196600
2-methyl-6-oxohexanoic acid
CID 19986900
2-chloropent-4-enoic acid
CID 20540306
2-chloro-5-methyl-6-oxohex-4-enoic acid
CID 150432713
5-oxo-2-phenylpentanamide
CID 154070260

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-oxopentanoic acid?
The IUPAC name of 2-chloro-5-oxopentanoic acid (CID 54235519) is 2-chloro-5-oxopentanoic acid.
What is the SMILES notation for 2-chloro-5-oxopentanoic acid?
The canonical SMILES for 2-chloro-5-oxopentanoic acid is O=CCCC(Cl)C(=O)O.
What is the InChIKey of 2-chloro-5-oxopentanoic acid?
The InChIKey is QMHIKUCAFOYQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2H2,(H,8,9).
What are the key properties of 2-chloro-5-oxopentanoic acid?
2-chloro-5-oxopentanoic acid has a molecular weight of 150.56 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-oxopentanoic acid is sourced from PubChem (CID 54235519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).