2-[(dimethylamino)methoxy]-2-oxoacetate;tributylphosphanium

C17H36NO4P — CID 19764990

IUPAC2-[(dimethylamino)methoxy]-2-oxoacetate;tributylphosphanium
SMILESCCCC[PH+](CCCC)CCCC.CN(C)COC(=O)C(=O)[O-]
InChIInChI=1S/C12H27P.C5H9NO4/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-6(2)3-10-5(9)4(7)8/h4-12H2,1-3H3;3H2,1-2H3,(H,7,8)
InChIKeyZHWJGURHRFAWPT-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.40
Rot. Bonds11

About 2-[(dimethylamino)methoxy]-2-oxoacetate;tributylphosphanium

2-[(dimethylamino)methoxy]-2-oxoacetate;tributylphosphanium (PubChem CID 19764990) has the molecular formula C17H36NO4P and a molecular weight of 349.45 g/mol. Its IUPAC name is 2-[(dimethylamino)methoxy]-2-oxoacetate;tributylphosphanium.

Molecular Properties

Compound Name2-[(dimethylamino)methoxy]-2-oxoacetate;tributylphosphanium
PubChem CID19764990
Molecular FormulaC17H36NO4P
Molecular Weight349.45 g/mol
Exact Mass349.24
IUPAC Name2-[(dimethylamino)methoxy]-2-oxoacetate;tributylphosphanium
SMILESCCCC[PH+](CCCC)CCCC.CN(C)COC(=O)C(=O)[O-]
InChIInChI=1S/C12H27P.C5H9NO4/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-6(2)3-10-5(9)4(7)8/h4-12H2,1-3H3;3H2,1-2H3,(H,7,8)
InChIKeyZHWJGURHRFAWPT-UHFFFAOYSA-N
XLogP2.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

potassium 2-nonoxy-2-oxoacetate
CID 102118471
calcium bis(2-hexadecoxy-2-oxoacetate)
CID 161005993
potassium 2-ethoxy-2-oxoacetate
CID 23678856
hydrazine;2-oxo-2-propoxyacetate
CID 22449370
azanium 2-ethoxy-2-oxoacetate
CID 141289359
platinum;bis(tributylphosphanium);dinitrite
CID 6333212
N-butyl-N-methylcarbamate
CID 23071400
butyl 2-(dimethylamino)acetate;methane
CID 157088664
palladium;bis(trioctylphosphanium)
CID 88742312
ethane;hexane;dicarbonate;hydrate
CID 18475207
zinc;hexane;diacetate
CID 174575867
bis(butoxytin(3+));oxalate
CID 175484134

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methoxy]-2-oxoacetate;tributylphosphanium?
The IUPAC name of 2-[(dimethylamino)methoxy]-2-oxoacetate;tributylphosphanium (CID 19764990) is 2-[(dimethylamino)methoxy]-2-oxoacetate;tributylphosphanium.
What is the SMILES notation for 2-[(dimethylamino)methoxy]-2-oxoacetate;tributylphosphanium?
The canonical SMILES for 2-[(dimethylamino)methoxy]-2-oxoacetate;tributylphosphanium is CCCC[PH+](CCCC)CCCC.CN(C)COC(=O)C(=O)[O-].
What is the InChIKey of 2-[(dimethylamino)methoxy]-2-oxoacetate;tributylphosphanium?
The InChIKey is ZHWJGURHRFAWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27P.C5H9NO4/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-6(2)3-10-5(9)4(7)8/h4-12H2,1-3H3;3H2,1-2H3,(H,7,8).
What are the key properties of 2-[(dimethylamino)methoxy]-2-oxoacetate;tributylphosphanium?
2-[(dimethylamino)methoxy]-2-oxoacetate;tributylphosphanium has a molecular weight of 349.45 g/mol, XLogP of 2.40, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methoxy]-2-oxoacetate;tributylphosphanium is sourced from PubChem (CID 19764990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).