sodium bis(2-butoxyethyl) phosphate

C12H26NaO6P — CID 23662444

IUPACsodium bis(2-butoxyethyl) phosphate
SMILESCCCCOCCOP(=O)([O-])OCCOCCCC.[Na+]
InChIInChI=1S/C12H27O6P.Na/c1-3-5-7-15-9-11-17-19(13,14)18-12-10-16-8-6-4-2;/h3-12H2,1-2H3,(H,13,14);/q;+1/p-1
InChIKeyLIEWOUJIFLCDKO-UHFFFAOYSA-M
MW320.30 g/mol
LogP-0.87
Rot. Bonds14

About sodium bis(2-butoxyethyl) phosphate

sodium bis(2-butoxyethyl) phosphate (PubChem CID 23662444) has the molecular formula C12H26NaO6P and a molecular weight of 320.30 g/mol. Its IUPAC name is sodium bis(2-butoxyethyl) phosphate.

Molecular Properties

Compound Namesodium bis(2-butoxyethyl) phosphate
PubChem CID23662444
Molecular FormulaC12H26NaO6P
Molecular Weight320.30 g/mol
Exact Mass320.14
IUPAC Namesodium bis(2-butoxyethyl) phosphate
SMILESCCCCOCCOP(=O)([O-])OCCOCCCC.[Na+]
InChIInChI=1S/C12H27O6P.Na/c1-3-5-7-15-9-11-17-19(13,14)18-12-10-16-8-6-4-2;/h3-12H2,1-2H3,(H,13,14);/q;+1/p-1
InChIKeyLIEWOUJIFLCDKO-UHFFFAOYSA-M
XLogP-0.87
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium bis(2-butoxyethyl) phosphate?
The IUPAC name of sodium bis(2-butoxyethyl) phosphate (CID 23662444) is sodium bis(2-butoxyethyl) phosphate.
What is the SMILES notation for sodium bis(2-butoxyethyl) phosphate?
The canonical SMILES for sodium bis(2-butoxyethyl) phosphate is CCCCOCCOP(=O)([O-])OCCOCCCC.[Na+].
What is the InChIKey of sodium bis(2-butoxyethyl) phosphate?
The InChIKey is LIEWOUJIFLCDKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H27O6P.Na/c1-3-5-7-15-9-11-17-19(13,14)18-12-10-16-8-6-4-2;/h3-12H2,1-2H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium bis(2-butoxyethyl) phosphate?
sodium bis(2-butoxyethyl) phosphate has a molecular weight of 320.30 g/mol, XLogP of -0.87, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bis(2-butoxyethyl) phosphate is sourced from PubChem (CID 23662444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).