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

C16H29KO4 — CID 175225019

IUPACpotassium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate
SMILESCCCCCCCC(C)(OC(=O)CC(=O)[O-])C(C)(C)C.[K+]
InChIInChI=1S/C16H30O4.K/c1-6-7-8-9-10-11-16(5,15(2,3)4)20-14(19)12-13(17)18;/h6-12H2,1-5H3,(H,17,18);/q;+1/p-1
InChIKeyNGWVYZQRNPBESO-UHFFFAOYSA-M
MW324.50 g/mol
LogP-0.16
Rot. Bonds9

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

potassium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate (PubChem CID 175225019) has the molecular formula C16H29KO4 and a molecular weight of 324.50 g/mol. Its IUPAC name is potassium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate.

Molecular Properties

Compound Namepotassium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate
PubChem CID175225019
Molecular FormulaC16H29KO4
Molecular Weight324.50 g/mol
Exact Mass324.17
IUPAC Namepotassium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate
SMILESCCCCCCCC(C)(OC(=O)CC(=O)[O-])C(C)(C)C.[K+]
InChIInChI=1S/C16H30O4.K/c1-6-7-8-9-10-11-16(5,15(2,3)4)20-14(19)12-13(17)18;/h6-12H2,1-5H3,(H,17,18);/q;+1/p-1
InChIKeyNGWVYZQRNPBESO-UHFFFAOYSA-M
XLogP-0.16
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.50
LogP ≤ 5-0.16
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-trimethyloctan-3-yloxy)propanoate
CID 175226268
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
sodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate
CID 175226070
lithium;potassium;bis(3-oxo-3-(2,2,3-trimethylpentan-3-yloxy)propanoate)
CID 175224823
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
magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid
CID 175224843

Frequently Asked Questions

What is the IUPAC name of potassium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate?
The IUPAC name of potassium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate (CID 175225019) is potassium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate.
What is the SMILES notation for potassium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate?
The canonical SMILES for potassium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate is CCCCCCCC(C)(OC(=O)CC(=O)[O-])C(C)(C)C.[K+].
What is the InChIKey of potassium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate?
The InChIKey is NGWVYZQRNPBESO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H30O4.K/c1-6-7-8-9-10-11-16(5,15(2,3)4)20-14(19)12-13(17)18;/h6-12H2,1-5H3,(H,17,18);/q;+1/p-1.
What are the key properties of potassium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate?
potassium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate has a molecular weight of 324.50 g/mol, XLogP of -0.16, 9 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-trimethyldecan-3-yloxy)propanoate is sourced from PubChem (CID 175225019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).