sodium 2,2-dimethylpropan-1-olate

C5H11NaO — CID 23672300

IUPACsodium 2,2-dimethylpropan-1-olate
SMILESCC(C)(C)C[O-].[Na+]
InChIInChI=1S/C5H11O.Na/c1-5(2,3)4-6;/h4H2,1-3H3;/q-1;+1
InChIKeyYQMLGVNRTAQUFQ-UHFFFAOYSA-N
MW110.13 g/mol
LogP-2.60
Rot. Bonds

About sodium 2,2-dimethylpropan-1-olate

sodium 2,2-dimethylpropan-1-olate (PubChem CID 23672300) has the molecular formula C5H11NaO and a molecular weight of 110.13 g/mol. Its IUPAC name is sodium 2,2-dimethylpropan-1-olate.

Molecular Properties

Compound Namesodium 2,2-dimethylpropan-1-olate
PubChem CID23672300
Molecular FormulaC5H11NaO
Molecular Weight110.13 g/mol
Exact Mass110.07
IUPAC Namesodium 2,2-dimethylpropan-1-olate
SMILESCC(C)(C)C[O-].[Na+]
InChIInChI=1S/C5H11O.Na/c1-5(2,3)4-6;/h4H2,1-3H3;/q-1;+1
InChIKeyYQMLGVNRTAQUFQ-UHFFFAOYSA-N
XLogP-2.60
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.13
LogP ≤ 5-2.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of sodium 2,2-dimethylpropan-1-olate?
The IUPAC name of sodium 2,2-dimethylpropan-1-olate (CID 23672300) is sodium 2,2-dimethylpropan-1-olate.
What is the SMILES notation for sodium 2,2-dimethylpropan-1-olate?
The canonical SMILES for sodium 2,2-dimethylpropan-1-olate is CC(C)(C)C[O-].[Na+].
What is the InChIKey of sodium 2,2-dimethylpropan-1-olate?
The InChIKey is YQMLGVNRTAQUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O.Na/c1-5(2,3)4-6;/h4H2,1-3H3;/q-1;+1.
What are the key properties of sodium 2,2-dimethylpropan-1-olate?
sodium 2,2-dimethylpropan-1-olate has a molecular weight of 110.13 g/mol, XLogP of -2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2-dimethylpropan-1-olate is sourced from PubChem (CID 23672300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).