sodium;hydride;2-methyl-2-(methylamino)-3-oxotetradecanoic acid

C16H32NNaO3 — CID 175418623

IUPACsodium;hydride;2-methyl-2-(methylamino)-3-oxotetradecanoic acid
SMILESCCCCCCCCCCCC(=O)C(C)(NC)C(=O)O.[H-].[Na+]
InChIInChI=1S/C16H31NO3.Na.H/c1-4-5-6-7-8-9-10-11-12-13-14(18)16(2,17-3)15(19)20;;/h17H,4-13H2,1-3H3,(H,19,20);;/q;+1;-1
InChIKeyOMMZDGRMNPLFEJ-UHFFFAOYSA-N
MW309.43 g/mol
LogP0.66
Rot. Bonds13

About sodium;hydride;2-methyl-2-(methylamino)-3-oxotetradecanoic acid

sodium;hydride;2-methyl-2-(methylamino)-3-oxotetradecanoic acid (PubChem CID 175418623) has the molecular formula C16H32NNaO3 and a molecular weight of 309.43 g/mol. Its IUPAC name is sodium;hydride;2-methyl-2-(methylamino)-3-oxotetradecanoic acid.

Molecular Properties

Compound Namesodium;hydride;2-methyl-2-(methylamino)-3-oxotetradecanoic acid
PubChem CID175418623
Molecular FormulaC16H32NNaO3
Molecular Weight309.43 g/mol
Exact Mass309.23
IUPAC Namesodium;hydride;2-methyl-2-(methylamino)-3-oxotetradecanoic acid
SMILESCCCCCCCCCCCC(=O)C(C)(NC)C(=O)O.[H-].[Na+]
InChIInChI=1S/C16H31NO3.Na.H/c1-4-5-6-7-8-9-10-11-12-13-14(18)16(2,17-3)15(19)20;;/h17H,4-13H2,1-3H3,(H,19,20);;/q;+1;-1
InChIKeyOMMZDGRMNPLFEJ-UHFFFAOYSA-N
XLogP0.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

hexadecyl 2-methyl-2-(methylamino)-3-oxohexadecanoate
CID 175291698
(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
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calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid
CID 173104352
2,2-dimethyloctadecan-3-one;hexadecanoic acid
CID 159228095
disodium;hydride;tetradecanoic acid
CID 175149200
sodium;decanoic acid;hydride;tetradecanoic acid
CID 173314479
sodium;dodecanoic acid;hydride
CID 173060618
disodium;hydride;icosanoic acid
CID 175560905
19-(2-hydroxypropylamino)-19-methylheptatriacontane-18,20-dione
CID 87170319
2-amino-2-methylpentadecan-3-one
CID 116560229
2-fluoro-2-methyldecan-3-one
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CID 116566324

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-methyl-2-(methylamino)-3-oxotetradecanoic acid?
The IUPAC name of sodium;hydride;2-methyl-2-(methylamino)-3-oxotetradecanoic acid (CID 175418623) is sodium;hydride;2-methyl-2-(methylamino)-3-oxotetradecanoic acid.
What is the SMILES notation for sodium;hydride;2-methyl-2-(methylamino)-3-oxotetradecanoic acid?
The canonical SMILES for sodium;hydride;2-methyl-2-(methylamino)-3-oxotetradecanoic acid is CCCCCCCCCCCC(=O)C(C)(NC)C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-methyl-2-(methylamino)-3-oxotetradecanoic acid?
The InChIKey is OMMZDGRMNPLFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3.Na.H/c1-4-5-6-7-8-9-10-11-12-13-14(18)16(2,17-3)15(19)20;;/h17H,4-13H2,1-3H3,(H,19,20);;/q;+1;-1.
What are the key properties of sodium;hydride;2-methyl-2-(methylamino)-3-oxotetradecanoic acid?
sodium;hydride;2-methyl-2-(methylamino)-3-oxotetradecanoic acid has a molecular weight of 309.43 g/mol, XLogP of 0.66, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-methyl-2-(methylamino)-3-oxotetradecanoic acid is sourced from PubChem (CID 175418623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).