sodium 2-butoxyethanolate

C6H13NaO2 — CID 23671990

IUPACsodium 2-butoxyethanolate
SMILESCCCCOCC[O-].[Na+]
InChIInChI=1S/C6H13O2.Na/c1-2-3-5-8-6-4-7;/h2-6H2,1H3;/q-1;+1
InChIKeyGROHDZZDCRILLL-UHFFFAOYSA-N
MW140.16 g/mol
LogP-2.83
Rot. Bonds5

About sodium 2-butoxyethanolate

sodium 2-butoxyethanolate (PubChem CID 23671990) has the molecular formula C6H13NaO2 and a molecular weight of 140.16 g/mol. Its IUPAC name is sodium 2-butoxyethanolate.

Molecular Properties

Compound Namesodium 2-butoxyethanolate
PubChem CID23671990
Molecular FormulaC6H13NaO2
Molecular Weight140.16 g/mol
Exact Mass140.08
IUPAC Namesodium 2-butoxyethanolate
SMILESCCCCOCC[O-].[Na+]
InChIInChI=1S/C6H13O2.Na/c1-2-3-5-8-6-4-7;/h2-6H2,1H3;/q-1;+1
InChIKeyGROHDZZDCRILLL-UHFFFAOYSA-N
XLogP-2.83
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.16
LogP ≤ 5-2.83
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 2-butoxyethanolate?
The IUPAC name of sodium 2-butoxyethanolate (CID 23671990) is sodium 2-butoxyethanolate.
What is the SMILES notation for sodium 2-butoxyethanolate?
The canonical SMILES for sodium 2-butoxyethanolate is CCCCOCC[O-].[Na+].
What is the InChIKey of sodium 2-butoxyethanolate?
The InChIKey is GROHDZZDCRILLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O2.Na/c1-2-3-5-8-6-4-7;/h2-6H2,1H3;/q-1;+1.
What are the key properties of sodium 2-butoxyethanolate?
sodium 2-butoxyethanolate has a molecular weight of 140.16 g/mol, XLogP of -2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-butoxyethanolate is sourced from PubChem (CID 23671990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).