2-[dimethyl(2-methylbutanoyloxymethyl)azaniumyl]acetate;methane

C12H27NO4 — CID 159791768

IUPAC2-[dimethyl(2-methylbutanoyloxymethyl)azaniumyl]acetate;methane
SMILESC.C.CCC(C)C(=O)OC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C10H19NO4.2CH4/c1-5-8(2)10(14)15-7-11(3,4)6-9(12)13;;/h8H,5-7H2,1-4H3;2*1H4
InChIKeyNIQOCHLYXYEMHL-UHFFFAOYSA-N
MW249.35 g/mol
LogP0.63
Rot. Bonds6

About 2-[dimethyl(2-methylbutanoyloxymethyl)azaniumyl]acetate;methane

2-[dimethyl(2-methylbutanoyloxymethyl)azaniumyl]acetate;methane (PubChem CID 159791768) has the molecular formula C12H27NO4 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-[dimethyl(2-methylbutanoyloxymethyl)azaniumyl]acetate;methane.

Molecular Properties

Compound Name2-[dimethyl(2-methylbutanoyloxymethyl)azaniumyl]acetate;methane
PubChem CID159791768
Molecular FormulaC12H27NO4
Molecular Weight249.35 g/mol
Exact Mass249.19
IUPAC Name2-[dimethyl(2-methylbutanoyloxymethyl)azaniumyl]acetate;methane
SMILESC.C.CCC(C)C(=O)OC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C10H19NO4.2CH4/c1-5-8(2)10(14)15-7-11(3,4)6-9(12)13;;/h8H,5-7H2,1-4H3;2*1H4
InChIKeyNIQOCHLYXYEMHL-UHFFFAOYSA-N
XLogP0.63
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methane;2-methylbutanamide;trimethyl(2-methylbutanoyloxymethyl)azanium
CID 160768810
2-[dimethyl-[(2,2,2-trifluoroacetyl)oxymethyl]azaniumyl]acetate
CID 140799684
3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 6426901
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
3-[dimethyl(2-methylpropanoyloxymethyl)azaniumyl]propanoate
CID 171465509
ethane;ethyl 2-methylbutanoate
CID 144747106
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
propyl (2R)-2-methylbutanoate
CID 86306230
[4,6-bis[[(2S)-2-methylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2S)-2-methylbutanoate
CID 16663502
trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium
CID 20764960
bis(2-ethylhexyl) 2-methylbutanedioate;2-(trimethylazaniumyl)acetate
CID 90958921
2,2,3-trideuterio-3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 89442559

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl(2-methylbutanoyloxymethyl)azaniumyl]acetate;methane?
The IUPAC name of 2-[dimethyl(2-methylbutanoyloxymethyl)azaniumyl]acetate;methane (CID 159791768) is 2-[dimethyl(2-methylbutanoyloxymethyl)azaniumyl]acetate;methane.
What is the SMILES notation for 2-[dimethyl(2-methylbutanoyloxymethyl)azaniumyl]acetate;methane?
The canonical SMILES for 2-[dimethyl(2-methylbutanoyloxymethyl)azaniumyl]acetate;methane is C.C.CCC(C)C(=O)OC[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[dimethyl(2-methylbutanoyloxymethyl)azaniumyl]acetate;methane?
The InChIKey is NIQOCHLYXYEMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4.2CH4/c1-5-8(2)10(14)15-7-11(3,4)6-9(12)13;;/h8H,5-7H2,1-4H3;2*1H4.
What are the key properties of 2-[dimethyl(2-methylbutanoyloxymethyl)azaniumyl]acetate;methane?
2-[dimethyl(2-methylbutanoyloxymethyl)azaniumyl]acetate;methane has a molecular weight of 249.35 g/mol, XLogP of 0.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(2-methylbutanoyloxymethyl)azaniumyl]acetate;methane is sourced from PubChem (CID 159791768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).