sodium 3,3-dimethylbutan-1-olate

C6H13NaO — CID 23680184

IUPACsodium 3,3-dimethylbutan-1-olate
SMILESCC(C)(C)CC[O-].[Na+]
InChIInChI=1S/C6H13O.Na/c1-6(2,3)4-5-7;/h4-5H2,1-3H3;/q-1;+1
InChIKeyPHIVTXUZJGDHEJ-UHFFFAOYSA-N
MW124.16 g/mol
LogP-2.21
Rot. Bonds1

About sodium 3,3-dimethylbutan-1-olate

sodium 3,3-dimethylbutan-1-olate (PubChem CID 23680184) has the molecular formula C6H13NaO and a molecular weight of 124.16 g/mol. Its IUPAC name is sodium 3,3-dimethylbutan-1-olate.

Molecular Properties

Compound Namesodium 3,3-dimethylbutan-1-olate
PubChem CID23680184
Molecular FormulaC6H13NaO
Molecular Weight124.16 g/mol
Exact Mass124.09
IUPAC Namesodium 3,3-dimethylbutan-1-olate
SMILESCC(C)(C)CC[O-].[Na+]
InChIInChI=1S/C6H13O.Na/c1-6(2,3)4-5-7;/h4-5H2,1-3H3;/q-1;+1
InChIKeyPHIVTXUZJGDHEJ-UHFFFAOYSA-N
XLogP-2.21
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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

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Frequently Asked Questions

What is the IUPAC name of sodium 3,3-dimethylbutan-1-olate?
The IUPAC name of sodium 3,3-dimethylbutan-1-olate (CID 23680184) is sodium 3,3-dimethylbutan-1-olate.
What is the SMILES notation for sodium 3,3-dimethylbutan-1-olate?
The canonical SMILES for sodium 3,3-dimethylbutan-1-olate is CC(C)(C)CC[O-].[Na+].
What is the InChIKey of sodium 3,3-dimethylbutan-1-olate?
The InChIKey is PHIVTXUZJGDHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O.Na/c1-6(2,3)4-5-7;/h4-5H2,1-3H3;/q-1;+1.
What are the key properties of sodium 3,3-dimethylbutan-1-olate?
sodium 3,3-dimethylbutan-1-olate has a molecular weight of 124.16 g/mol, XLogP of -2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,3-dimethylbutan-1-olate is sourced from PubChem (CID 23680184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).