potassium 3-oxohexanoate

C6H9KO3 — CID 23686834

IUPACpotassium 3-oxohexanoate
SMILESCCCC(=O)CC(=O)[O-].[K+]
InChIInChI=1S/C6H10O3.K/c1-2-3-5(7)4-6(8)9;/h2-4H2,1H3,(H,8,9);/q;+1/p-1
InChIKeyNBUHGKJJHSGDMV-UHFFFAOYSA-M
MW168.23 g/mol
LogP-3.50
Rot. Bonds4

About potassium 3-oxohexanoate

potassium 3-oxohexanoate (PubChem CID 23686834) has the molecular formula C6H9KO3 and a molecular weight of 168.23 g/mol. Its IUPAC name is potassium 3-oxohexanoate.

Molecular Properties

Compound Namepotassium 3-oxohexanoate
PubChem CID23686834
Molecular FormulaC6H9KO3
Molecular Weight168.23 g/mol
Exact Mass168.02
IUPAC Namepotassium 3-oxohexanoate
SMILESCCCC(=O)CC(=O)[O-].[K+]
InChIInChI=1S/C6H10O3.K/c1-2-3-5(7)4-6(8)9;/h2-4H2,1H3,(H,8,9);/q;+1/p-1
InChIKeyNBUHGKJJHSGDMV-UHFFFAOYSA-M
XLogP-3.50
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.23
LogP ≤ 5-3.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 3-oxohexanoate?
The IUPAC name of potassium 3-oxohexanoate (CID 23686834) is potassium 3-oxohexanoate.
What is the SMILES notation for potassium 3-oxohexanoate?
The canonical SMILES for potassium 3-oxohexanoate is CCCC(=O)CC(=O)[O-].[K+].
What is the InChIKey of potassium 3-oxohexanoate?
The InChIKey is NBUHGKJJHSGDMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O3.K/c1-2-3-5(7)4-6(8)9;/h2-4H2,1H3,(H,8,9);/q;+1/p-1.
What are the key properties of potassium 3-oxohexanoate?
potassium 3-oxohexanoate has a molecular weight of 168.23 g/mol, XLogP of -3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-oxohexanoate is sourced from PubChem (CID 23686834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).