sodium 9-hydroxy-9-oxononanoate

C9H15NaO4 — CID 23689125

IUPACsodium 9-hydroxy-9-oxononanoate
SMILESO=C([O-])CCCCCCCC(=O)O.[Na+]
InChIInChI=1S/C9H16O4.Na/c10-8(11)6-4-2-1-3-5-7-9(12)13;/h1-7H2,(H,10,11)(H,12,13);/q;+1/p-1
InChIKeyKITSBOHZGUHIOU-UHFFFAOYSA-M
MW210.20 g/mol
LogP-2.44
Rot. Bonds8

About sodium 9-hydroxy-9-oxononanoate

sodium 9-hydroxy-9-oxononanoate (PubChem CID 23689125) has the molecular formula C9H15NaO4 and a molecular weight of 210.20 g/mol. Its IUPAC name is sodium 9-hydroxy-9-oxononanoate.

Molecular Properties

Compound Namesodium 9-hydroxy-9-oxononanoate
PubChem CID23689125
Molecular FormulaC9H15NaO4
Molecular Weight210.20 g/mol
Exact Mass210.09
IUPAC Namesodium 9-hydroxy-9-oxononanoate
SMILESO=C([O-])CCCCCCCC(=O)O.[Na+]
InChIInChI=1S/C9H16O4.Na/c10-8(11)6-4-2-1-3-5-7-9(12)13;/h1-7H2,(H,10,11)(H,12,13);/q;+1/p-1
InChIKeyKITSBOHZGUHIOU-UHFFFAOYSA-M
XLogP-2.44
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 5-2.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 9-hydroxy-9-oxononanoate?
The IUPAC name of sodium 9-hydroxy-9-oxononanoate (CID 23689125) is sodium 9-hydroxy-9-oxononanoate.
What is the SMILES notation for sodium 9-hydroxy-9-oxononanoate?
The canonical SMILES for sodium 9-hydroxy-9-oxononanoate is O=C([O-])CCCCCCCC(=O)O.[Na+].
What is the InChIKey of sodium 9-hydroxy-9-oxononanoate?
The InChIKey is KITSBOHZGUHIOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16O4.Na/c10-8(11)6-4-2-1-3-5-7-9(12)13;/h1-7H2,(H,10,11)(H,12,13);/q;+1/p-1.
What are the key properties of sodium 9-hydroxy-9-oxononanoate?
sodium 9-hydroxy-9-oxononanoate has a molecular weight of 210.20 g/mol, XLogP of -2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 9-hydroxy-9-oxononanoate is sourced from PubChem (CID 23689125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).