sodium 2,6-ditert-butylphenolate

C14H21NaO — CID 23662146

IUPACsodium 2,6-ditert-butylphenolate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1[O-].[Na+]
InChIInChI=1S/C14H22O.Na/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;/h7-9,15H,1-6H3;/q;+1/p-1
InChIKeyXFMBKGCZPCVSIE-UHFFFAOYSA-M
MW228.31 g/mol
LogP0.36
Rot. Bonds

About sodium 2,6-ditert-butylphenolate

sodium 2,6-ditert-butylphenolate (PubChem CID 23662146) has the molecular formula C14H21NaO and a molecular weight of 228.31 g/mol. Its IUPAC name is sodium 2,6-ditert-butylphenolate.

Molecular Properties

Compound Namesodium 2,6-ditert-butylphenolate
PubChem CID23662146
Molecular FormulaC14H21NaO
Molecular Weight228.31 g/mol
Exact Mass228.15
IUPAC Namesodium 2,6-ditert-butylphenolate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1[O-].[Na+]
InChIInChI=1S/C14H22O.Na/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;/h7-9,15H,1-6H3;/q;+1/p-1
InChIKeyXFMBKGCZPCVSIE-UHFFFAOYSA-M
XLogP0.36
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of sodium 2,6-ditert-butylphenolate?
The IUPAC name of sodium 2,6-ditert-butylphenolate (CID 23662146) is sodium 2,6-ditert-butylphenolate.
What is the SMILES notation for sodium 2,6-ditert-butylphenolate?
The canonical SMILES for sodium 2,6-ditert-butylphenolate is CC(C)(C)c1cccc(C(C)(C)C)c1[O-].[Na+].
What is the InChIKey of sodium 2,6-ditert-butylphenolate?
The InChIKey is XFMBKGCZPCVSIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22O.Na/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;/h7-9,15H,1-6H3;/q;+1/p-1.
What are the key properties of sodium 2,6-ditert-butylphenolate?
sodium 2,6-ditert-butylphenolate has a molecular weight of 228.31 g/mol, XLogP of 0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,6-ditert-butylphenolate is sourced from PubChem (CID 23662146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).