sodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate

C19H35NaO4 — CID 175226070

IUPACsodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate
SMILESCCCCCCCCCCC(C)(CCCC)OC(=O)CC(=O)[O-].[Na+]
InChIInChI=1S/C19H36O4.Na/c1-4-6-8-9-10-11-12-13-15-19(3,14-7-5-2)23-18(22)16-17(20)21;/h4-16H2,1-3H3,(H,20,21);/q;+1/p-1
InChIKeyJLRKDTDXNZBQCO-UHFFFAOYSA-M
MW350.48 g/mol
LogP1.15
Rot. Bonds15

About sodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate

sodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate (PubChem CID 175226070) has the molecular formula C19H35NaO4 and a molecular weight of 350.48 g/mol. Its IUPAC name is sodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate.

Molecular Properties

Compound Namesodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate
PubChem CID175226070
Molecular FormulaC19H35NaO4
Molecular Weight350.48 g/mol
Exact Mass350.24
IUPAC Namesodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate
SMILESCCCCCCCCCCC(C)(CCCC)OC(=O)CC(=O)[O-].[Na+]
InChIInChI=1S/C19H36O4.Na/c1-4-6-8-9-10-11-12-13-15-19(3,14-7-5-2)23-18(22)16-17(20)21;/h4-16H2,1-3H3,(H,20,21);/q;+1/p-1
InChIKeyJLRKDTDXNZBQCO-UHFFFAOYSA-M
XLogP1.15
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.15
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

sodium 3-oxo-3-(2,2,3-trimethyldecan-3-yloxy)propanoate
CID 174969293
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
magnesium;hydride;3-(11-methylhenicosan-11-yloxy)-3-oxopropanoic acid
CID 175224843
9-methylnonadecan-9-yl octadecanoate
CID 87086259
lithium;potassium;hydride;3-(7-methylnonadecan-7-yloxy)-3-oxopropanoic acid
CID 174968630
potassium 3-oxo-3-(2,2,3-trimethyloctan-3-yloxy)propanoate
CID 175226268
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
6-methyldodecan-6-yl 4-aminobutanoate
CID 174355900
(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate
CID 102118661
bis(2,2,3-trimethyloctan-3-yl) propanedioate
CID 175226011

Frequently Asked Questions

What is the IUPAC name of sodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate?
The IUPAC name of sodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate (CID 175226070) is sodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate.
What is the SMILES notation for sodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate?
The canonical SMILES for sodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate is CCCCCCCCCCC(C)(CCCC)OC(=O)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate?
The InChIKey is JLRKDTDXNZBQCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H36O4.Na/c1-4-6-8-9-10-11-12-13-15-19(3,14-7-5-2)23-18(22)16-17(20)21;/h4-16H2,1-3H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate?
sodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate has a molecular weight of 350.48 g/mol, XLogP of 1.15, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate is sourced from PubChem (CID 175226070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).