sodium (113C)hexanoate

C6H11NaO2 — CID 155290738

IUPACsodium (113C)hexanoate
SMILESCCCCC[13C](=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/i6+1;
InChIKeyUDWXLZLRRVQONG-NWZHYJCUSA-M
MW139.13 g/mol
LogP-2.68
Rot. Bonds4

About sodium (113C)hexanoate

sodium (113C)hexanoate (PubChem CID 155290738) has the molecular formula C6H11NaO2 and a molecular weight of 139.13 g/mol. Its IUPAC name is sodium (113C)hexanoate.

Molecular Properties

Compound Namesodium (113C)hexanoate
PubChem CID155290738
Molecular FormulaC6H11NaO2
Molecular Weight139.13 g/mol
Exact Mass139.07
IUPAC Namesodium (113C)hexanoate
SMILESCCCCC[13C](=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/i6+1;
InChIKeyUDWXLZLRRVQONG-NWZHYJCUSA-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 ≤ 500139.13
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 (113C)hexanoate?
The IUPAC name of sodium (113C)hexanoate (CID 155290738) is sodium (113C)hexanoate.
What is the SMILES notation for sodium (113C)hexanoate?
The canonical SMILES for sodium (113C)hexanoate is CCCCC[13C](=O)[O-].[Na+].
What is the InChIKey of sodium (113C)hexanoate?
The InChIKey is UDWXLZLRRVQONG-NWZHYJCUSA-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/i6+1;.
What are the key properties of sodium (113C)hexanoate?
sodium (113C)hexanoate has a molecular weight of 139.13 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 (113C)hexanoate is sourced from PubChem (CID 155290738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).