sodium hexanoate

C6H11NaO2 — CID 4087444

IUPACsodium hexanoate
SMILESCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C6H12O2.Na/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);/q;+1/p-1
InChIKeyUDWXLZLRRVQONG-UHFFFAOYSA-M
MW138.14 g/mol
LogP-2.68
Rot. Bonds4

About sodium hexanoate

sodium hexanoate (PubChem CID 4087444) has the molecular formula C6H11NaO2 and a molecular weight of 138.14 g/mol. Its IUPAC name is sodium hexanoate.

Molecular Properties

Compound Namesodium hexanoate
PubChem CID4087444
Molecular FormulaC6H11NaO2
Molecular Weight138.14 g/mol
Exact Mass138.07
IUPAC Namesodium hexanoate
SMILESCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C6H12O2.Na/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);/q;+1/p-1
InChIKeyUDWXLZLRRVQONG-UHFFFAOYSA-M
XLogP-2.68
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.14
LogP ≤ 5-2.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 hexanoate?
The IUPAC name of sodium hexanoate (CID 4087444) is sodium hexanoate.
What is the SMILES notation for sodium hexanoate?
The canonical SMILES for sodium hexanoate is CCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium hexanoate?
The InChIKey is UDWXLZLRRVQONG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O2.Na/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium hexanoate?
sodium hexanoate has a molecular weight of 138.14 g/mol, XLogP of -2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium hexanoate is sourced from PubChem (CID 4087444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).