sodium 3,3-dimethylbutan-2-olate

C6H13NaO — CID 23662124

IUPACsodium 3,3-dimethylbutan-2-olate
SMILESCC([O-])C(C)(C)C.[Na+]
InChIInChI=1S/C6H13O.Na/c1-5(7)6(2,3)4;/h5H,1-4H3;/q-1;+1
InChIKeyUQLIXEOVDLYGKU-UHFFFAOYSA-N
MW124.16 g/mol
LogP-2.21
Rot. Bonds

About sodium 3,3-dimethylbutan-2-olate

sodium 3,3-dimethylbutan-2-olate (PubChem CID 23662124) has the molecular formula C6H13NaO and a molecular weight of 124.16 g/mol. Its IUPAC name is sodium 3,3-dimethylbutan-2-olate.

Molecular Properties

Compound Namesodium 3,3-dimethylbutan-2-olate
PubChem CID23662124
Molecular FormulaC6H13NaO
Molecular Weight124.16 g/mol
Exact Mass124.09
IUPAC Namesodium 3,3-dimethylbutan-2-olate
SMILESCC([O-])C(C)(C)C.[Na+]
InChIInChI=1S/C6H13O.Na/c1-5(7)6(2,3)4;/h5H,1-4H3;/q-1;+1
InChIKeyUQLIXEOVDLYGKU-UHFFFAOYSA-N
XLogP-2.21
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.16
LogP ≤ 5-2.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze sodium 3,3-dimethylbutan-2-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 3,3-dimethylbutan-2-olate?
The IUPAC name of sodium 3,3-dimethylbutan-2-olate (CID 23662124) is sodium 3,3-dimethylbutan-2-olate.
What is the SMILES notation for sodium 3,3-dimethylbutan-2-olate?
The canonical SMILES for sodium 3,3-dimethylbutan-2-olate is CC([O-])C(C)(C)C.[Na+].
What is the InChIKey of sodium 3,3-dimethylbutan-2-olate?
The InChIKey is UQLIXEOVDLYGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O.Na/c1-5(7)6(2,3)4;/h5H,1-4H3;/q-1;+1.
What are the key properties of sodium 3,3-dimethylbutan-2-olate?
sodium 3,3-dimethylbutan-2-olate has a molecular weight of 124.16 g/mol, XLogP of -2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,3-dimethylbutan-2-olate is sourced from PubChem (CID 23662124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).