sodium;4-hydroxy-4-methylpentan-2-one;chloride

C6H12ClNaO2 — CID 174855512

IUPACsodium;4-hydroxy-4-methylpentan-2-one;chloride
SMILESCC(=O)CC(C)(C)O.[Cl-].[Na+]
InChIInChI=1S/C6H12O2.ClH.Na/c1-5(7)4-6(2,3)8;;/h8H,4H2,1-3H3;1H;/q;;+1/p-1
InChIKeyXFKRIRXQSCQXML-UHFFFAOYSA-M
MW174.60 g/mol
LogP-5.26
Rot. Bonds2

About sodium;4-hydroxy-4-methylpentan-2-one;chloride

sodium;4-hydroxy-4-methylpentan-2-one;chloride (PubChem CID 174855512) has the molecular formula C6H12ClNaO2 and a molecular weight of 174.60 g/mol. Its IUPAC name is sodium;4-hydroxy-4-methylpentan-2-one;chloride.

Molecular Properties

Compound Namesodium;4-hydroxy-4-methylpentan-2-one;chloride
PubChem CID174855512
Molecular FormulaC6H12ClNaO2
Molecular Weight174.60 g/mol
Exact Mass174.04
IUPAC Namesodium;4-hydroxy-4-methylpentan-2-one;chloride
SMILESCC(=O)CC(C)(C)O.[Cl-].[Na+]
InChIInChI=1S/C6H12O2.ClH.Na/c1-5(7)4-6(2,3)8;;/h8H,4H2,1-3H3;1H;/q;;+1/p-1
InChIKeyXFKRIRXQSCQXML-UHFFFAOYSA-M
XLogP-5.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.60
LogP ≤ 5-5.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium;4-hydroxy-4-methylpentan-2-one;chloride?
The IUPAC name of sodium;4-hydroxy-4-methylpentan-2-one;chloride (CID 174855512) is sodium;4-hydroxy-4-methylpentan-2-one;chloride.
What is the SMILES notation for sodium;4-hydroxy-4-methylpentan-2-one;chloride?
The canonical SMILES for sodium;4-hydroxy-4-methylpentan-2-one;chloride is CC(=O)CC(C)(C)O.[Cl-].[Na+].
What is the InChIKey of sodium;4-hydroxy-4-methylpentan-2-one;chloride?
The InChIKey is XFKRIRXQSCQXML-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O2.ClH.Na/c1-5(7)4-6(2,3)8;;/h8H,4H2,1-3H3;1H;/q;;+1/p-1.
What are the key properties of sodium;4-hydroxy-4-methylpentan-2-one;chloride?
sodium;4-hydroxy-4-methylpentan-2-one;chloride has a molecular weight of 174.60 g/mol, XLogP of -5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-hydroxy-4-methylpentan-2-one;chloride is sourced from PubChem (CID 174855512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).