sodium 2,2-dimethylbutanoate

C6H11NaO2 — CID 53247304

IUPACsodium 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)[O-].[Na+]
InChIInChI=1S/C6H12O2.Na/c1-4-6(2,3)5(7)8;/h4H2,1-3H3,(H,7,8);/q;+1/p-1
InChIKeyOOPXYEYPPHJHSE-UHFFFAOYSA-M
MW138.14 g/mol
LogP-2.82
Rot. Bonds2

About sodium 2,2-dimethylbutanoate

sodium 2,2-dimethylbutanoate (PubChem CID 53247304) has the molecular formula C6H11NaO2 and a molecular weight of 138.14 g/mol. Its IUPAC name is sodium 2,2-dimethylbutanoate.

Molecular Properties

Compound Namesodium 2,2-dimethylbutanoate
PubChem CID53247304
Molecular FormulaC6H11NaO2
Molecular Weight138.14 g/mol
Exact Mass138.07
IUPAC Namesodium 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)[O-].[Na+]
InChIInChI=1S/C6H12O2.Na/c1-4-6(2,3)5(7)8;/h4H2,1-3H3,(H,7,8);/q;+1/p-1
InChIKeyOOPXYEYPPHJHSE-UHFFFAOYSA-M
XLogP-2.82
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.14
LogP ≤ 5-2.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium 2,2-dimethylbutanoate?
The IUPAC name of sodium 2,2-dimethylbutanoate (CID 53247304) is sodium 2,2-dimethylbutanoate.
What is the SMILES notation for sodium 2,2-dimethylbutanoate?
The canonical SMILES for sodium 2,2-dimethylbutanoate is CCC(C)(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2,2-dimethylbutanoate?
The InChIKey is OOPXYEYPPHJHSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O2.Na/c1-4-6(2,3)5(7)8;/h4H2,1-3H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 2,2-dimethylbutanoate?
sodium 2,2-dimethylbutanoate has a molecular weight of 138.14 g/mol, XLogP of -2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2-dimethylbutanoate is sourced from PubChem (CID 53247304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).