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

C16H29NaO4 — CID 174969293

IUPACsodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate
SMILESCCCCCCCC(C)(OC(=O)CC(=O)[O-])C(C)(C)C.[Na+]
InChIInChI=1S/C16H30O4.Na/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
InChIKeyAXRFJGAZIRRJIA-UHFFFAOYSA-M
MW308.39 g/mol
LogP-0.16
Rot. Bonds9

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

sodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate (PubChem CID 174969293) has the molecular formula C16H29NaO4 and a molecular weight of 308.39 g/mol. Its IUPAC name is sodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate.

Molecular Properties

Compound Namesodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate
PubChem CID174969293
Molecular FormulaC16H29NaO4
Molecular Weight308.39 g/mol
Exact Mass308.20
IUPAC Namesodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate
SMILESCCCCCCCC(C)(OC(=O)CC(=O)[O-])C(C)(C)C.[Na+]
InChIInChI=1S/C16H30O4.Na/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
InChIKeyAXRFJGAZIRRJIA-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 ≤ 500308.39
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-trimethyldecan-3-yloxy)propanoate
CID 175225019
potassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate
CID 175226268
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;sodium;hydride;3-oxo-3-(2,2,3-trimethylheptan-3-yloxy)propanoic acid
CID 174967758
lithium;potassium;bis(3-oxo-3-(2,2,3-trimethylpentan-3-yloxy)propanoate)
CID 175224823
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
magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid
CID 175224843
sodium;tridecanoate;tri(tridecanoyloxy)methyl tridecanoate
CID 169102476

Frequently Asked Questions

What is the IUPAC name of sodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate?
The IUPAC name of sodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate (CID 174969293) is sodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate.
What is the SMILES notation for sodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate?
The canonical SMILES for sodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate is CCCCCCCC(C)(OC(=O)CC(=O)[O-])C(C)(C)C.[Na+].
What is the InChIKey of sodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate?
The InChIKey is AXRFJGAZIRRJIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H30O4.Na/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 sodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate?
sodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate has a molecular weight of 308.39 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 sodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate is sourced from PubChem (CID 174969293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).