potassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate

C14H25KO4 — CID 175226268

IUPACpotassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate
SMILESCCCCCC(C)(OC(=O)CC(=O)[O-])C(C)(C)C.[K+]
InChIInChI=1S/C14H26O4.K/c1-6-7-8-9-14(5,13(2,3)4)18-12(17)10-11(15)16;/h6-10H2,1-5H3,(H,15,16);/q;+1/p-1
InChIKeyUIHXKHPCTVYYAS-UHFFFAOYSA-M
MW296.45 g/mol
LogP-0.94
Rot. Bonds7

About potassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate

potassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate (PubChem CID 175226268) has the molecular formula C14H25KO4 and a molecular weight of 296.45 g/mol. Its IUPAC name is potassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate.

Molecular Properties

Compound Namepotassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate
PubChem CID175226268
Molecular FormulaC14H25KO4
Molecular Weight296.45 g/mol
Exact Mass296.14
IUPAC Namepotassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate
SMILESCCCCCC(C)(OC(=O)CC(=O)[O-])C(C)(C)C.[K+]
InChIInChI=1S/C14H26O4.K/c1-6-7-8-9-14(5,13(2,3)4)18-12(17)10-11(15)16;/h6-10H2,1-5H3,(H,15,16);/q;+1/p-1
InChIKeyUIHXKHPCTVYYAS-UHFFFAOYSA-M
XLogP-0.94
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 5-0.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium 3-oxo-3-(2,2,3-trimethylundecan-3-yloxy)propanoate
CID 175224927
potassium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate
CID 175225019
sodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate
CID 174969293
bis(2,2,3-trimethyloctan-3-yl) propanedioate
CID 175226011
3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoic acid
CID 175226013
lithium;potassium;bis(3-oxo-3-(2,2,3-trimethylpentan-3-yloxy)propanoate)
CID 175224823
sodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate
CID 175226070
lithium;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid
CID 174967758
calcium bis(3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate)
CID 153423862
lithium 3-(6-ethyl-7-methyltridecan-7-yl)oxy-3-oxopropanoate
CID 174968541
lithium;potassium;hydride;3-(7-methylnonadecan-7-yloxy)-3-oxopropanoic acid
CID 174968630
azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
CID 11658375

Frequently Asked Questions

What is the IUPAC name of potassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate?
The IUPAC name of potassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate (CID 175226268) is potassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate.
What is the SMILES notation for potassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate?
The canonical SMILES for potassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate is CCCCCC(C)(OC(=O)CC(=O)[O-])C(C)(C)C.[K+].
What is the InChIKey of potassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate?
The InChIKey is UIHXKHPCTVYYAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H26O4.K/c1-6-7-8-9-14(5,13(2,3)4)18-12(17)10-11(15)16;/h6-10H2,1-5H3,(H,15,16);/q;+1/p-1.
What are the key properties of potassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate?
potassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate has a molecular weight of 296.45 g/mol, XLogP of -0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate is sourced from PubChem (CID 175226268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).