2-hydroxy-2-oxoacetate;tributyl(methyl)azanium

C15H31NO4 — CID 173028371

IUPAC2-hydroxy-2-oxoacetate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.O=C([O-])C(=O)O
InChIInChI=1S/C13H30N.C2H2O4/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;3-1(4)2(5)6/h5-13H2,1-4H3;(H,3,4)(H,5,6)/q+1;/p-1
InChIKeyLLNAFOZHXDCKSA-UHFFFAOYSA-M
MW289.42 g/mol
LogP1.65
Rot. Bonds9

About 2-hydroxy-2-oxoacetate;tributyl(methyl)azanium

2-hydroxy-2-oxoacetate;tributyl(methyl)azanium (PubChem CID 173028371) has the molecular formula C15H31NO4 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;tributyl(methyl)azanium.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;tributyl(methyl)azanium
PubChem CID173028371
Molecular FormulaC15H31NO4
Molecular Weight289.42 g/mol
Exact Mass289.23
IUPAC Name2-hydroxy-2-oxoacetate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.O=C([O-])C(=O)O
InChIInChI=1S/C13H30N.C2H2O4/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;3-1(4)2(5)6/h5-13H2,1-4H3;(H,3,4)(H,5,6)/q+1;/p-1
InChIKeyLLNAFOZHXDCKSA-UHFFFAOYSA-M
XLogP1.65
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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methanol;bis(tributyl(methyl)azanium);sulfate
CID 173098043
propan-2-yl carbonate;tributyl(methyl)azanium
CID 137355880
dibutyl-methyl-pentylazanium
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aluminum;tributyl(methyl)azanium;tetrachloride
CID 173050889
ethanesulfonate;tributyl(methyl)azanium
CID 127262895
dibutyl-(3-hydroxypropyl)-methylazanium
CID 58053101
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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;tributyl(methyl)azanium?
The IUPAC name of 2-hydroxy-2-oxoacetate;tributyl(methyl)azanium (CID 173028371) is 2-hydroxy-2-oxoacetate;tributyl(methyl)azanium.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;tributyl(methyl)azanium?
The canonical SMILES for 2-hydroxy-2-oxoacetate;tributyl(methyl)azanium is CCCC[N+](C)(CCCC)CCCC.O=C([O-])C(=O)O.
What is the InChIKey of 2-hydroxy-2-oxoacetate;tributyl(methyl)azanium?
The InChIKey is LLNAFOZHXDCKSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30N.C2H2O4/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;3-1(4)2(5)6/h5-13H2,1-4H3;(H,3,4)(H,5,6)/q+1;/p-1.
What are the key properties of 2-hydroxy-2-oxoacetate;tributyl(methyl)azanium?
2-hydroxy-2-oxoacetate;tributyl(methyl)azanium has a molecular weight of 289.42 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;tributyl(methyl)azanium is sourced from PubChem (CID 173028371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).