sodium 4-(2-methylbutan-2-yl)phenolate

C11H15NaO — CID 23707506

IUPACsodium 4-(2-methylbutan-2-yl)phenolate
SMILESCCC(C)(C)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C11H16O.Na/c1-4-11(2,3)9-5-7-10(12)8-6-9;/h5-8,12H,4H2,1-3H3;/q;+1/p-1
InChIKeyQZIINTXQNXZHLR-UHFFFAOYSA-M
MW186.23 g/mol
LogP-0.55
Rot. Bonds2

About sodium 4-(2-methylbutan-2-yl)phenolate

sodium 4-(2-methylbutan-2-yl)phenolate (PubChem CID 23707506) has the molecular formula C11H15NaO and a molecular weight of 186.23 g/mol. Its IUPAC name is sodium 4-(2-methylbutan-2-yl)phenolate.

Molecular Properties

Compound Namesodium 4-(2-methylbutan-2-yl)phenolate
PubChem CID23707506
Molecular FormulaC11H15NaO
Molecular Weight186.23 g/mol
Exact Mass186.10
IUPAC Namesodium 4-(2-methylbutan-2-yl)phenolate
SMILESCCC(C)(C)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C11H16O.Na/c1-4-11(2,3)9-5-7-10(12)8-6-9;/h5-8,12H,4H2,1-3H3;/q;+1/p-1
InChIKeyQZIINTXQNXZHLR-UHFFFAOYSA-M
XLogP-0.55
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(2-methylbutan-2-yl)phenolate?
The IUPAC name of sodium 4-(2-methylbutan-2-yl)phenolate (CID 23707506) is sodium 4-(2-methylbutan-2-yl)phenolate.
What is the SMILES notation for sodium 4-(2-methylbutan-2-yl)phenolate?
The canonical SMILES for sodium 4-(2-methylbutan-2-yl)phenolate is CCC(C)(C)c1ccc([O-])cc1.[Na+].
What is the InChIKey of sodium 4-(2-methylbutan-2-yl)phenolate?
The InChIKey is QZIINTXQNXZHLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16O.Na/c1-4-11(2,3)9-5-7-10(12)8-6-9;/h5-8,12H,4H2,1-3H3;/q;+1/p-1.
What are the key properties of sodium 4-(2-methylbutan-2-yl)phenolate?
sodium 4-(2-methylbutan-2-yl)phenolate has a molecular weight of 186.23 g/mol, XLogP of -0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-methylbutan-2-yl)phenolate is sourced from PubChem (CID 23707506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).