lithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid

C13H26LiNaO4 — CID 174967758

IUPAClithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid
SMILESCCCCC(C)(OC(=O)CC(=O)O)C(C)(C)C.[H-].[H-].[Li+].[Na+]
InChIInChI=1S/C13H24O4.Li.Na.2H/c1-6-7-8-13(5,12(2,3)4)17-11(16)9-10(14)15;;;;/h6-9H2,1-5H3,(H,14,15);;;;/q;2*+1;2*-1
InChIKeyUUSXSUFAMKUJJD-UHFFFAOYSA-N
MW276.28 g/mol
LogP-2.77
Rot. Bonds6

About lithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid

lithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid (PubChem CID 174967758) has the molecular formula C13H26LiNaO4 and a molecular weight of 276.28 g/mol. Its IUPAC name is lithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid.

Molecular Properties

Compound Namelithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid
PubChem CID174967758
Molecular FormulaC13H26LiNaO4
Molecular Weight276.28 g/mol
Exact Mass276.19
IUPAC Namelithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid
SMILESCCCCC(C)(OC(=O)CC(=O)O)C(C)(C)C.[H-].[H-].[Li+].[Na+]
InChIInChI=1S/C13H24O4.Li.Na.2H/c1-6-7-8-13(5,12(2,3)4)17-11(16)9-10(14)15;;;;/h6-9H2,1-5H3,(H,14,15);;;;/q;2*+1;2*-1
InChIKeyUUSXSUFAMKUJJD-UHFFFAOYSA-N
XLogP-2.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 5-2.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid
CID 175226013
bis(2,2,3-trimethyloctan-3-yl) propanedioate
CID 175226011
sodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate
CID 174969293
potassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate
CID 175226268
lithium;potassium;hydride;3-(7-methylnonadecan-7-yloxy)-3-oxopropanoic acid
CID 174968630
potassium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate
CID 175225019
potassium 3-oxo-3-(2,2,3-trimethylundecan-3-yloxy)propanoate
CID 175224927
magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid
CID 175224843
lithium;potassium;bis(2,2,3-trimethylpentan-3-yl) propanedioate;hydride
CID 175224821
lithium;potassium;hydride;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174967926
3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid
CID 155250044
lithium;sodium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174968836

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid?
The IUPAC name of lithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid (CID 174967758) is lithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid.
What is the SMILES notation for lithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid?
The canonical SMILES for lithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid is CCCCC(C)(OC(=O)CC(=O)O)C(C)(C)C.[H-].[H-].[Li+].[Na+].
What is the InChIKey of lithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid?
The InChIKey is UUSXSUFAMKUJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4.Li.Na.2H/c1-6-7-8-13(5,12(2,3)4)17-11(16)9-10(14)15;;;;/h6-9H2,1-5H3,(H,14,15);;;;/q;2*+1;2*-1.
What are the key properties of lithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid?
lithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid has a molecular weight of 276.28 g/mol, XLogP of -2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid is sourced from PubChem (CID 174967758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).