2-[2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]acetate

C15H26BrNO6 — CID 134460646

IUPAC2-[2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]acetate
SMILESCOC(=O)C(C)(C)CC(C)(Br)C(=O)OCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C15H26BrNO6/c1-14(2,12(20)22-6)10-15(3,16)13(21)23-8-7-17(4,5)9-11(18)19/h7-10H2,1-6H3
InChIKeyMHJGULGBOOWYRF-UHFFFAOYSA-N
MW396.28 g/mol
LogP0.10
Rot. Bonds9

About 2-[2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]acetate

2-[2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]acetate (PubChem CID 134460646) has the molecular formula C15H26BrNO6 and a molecular weight of 396.28 g/mol. Its IUPAC name is 2-[2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]acetate
PubChem CID134460646
Molecular FormulaC15H26BrNO6
Molecular Weight396.28 g/mol
Exact Mass395.09
IUPAC Name2-[2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]acetate
SMILESCOC(=O)C(C)(C)CC(C)(Br)C(=O)OCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C15H26BrNO6/c1-14(2,12(20)22-6)10-15(3,16)13(21)23-8-7-17(4,5)9-11(18)19/h7-10H2,1-6H3
InChIKeyMHJGULGBOOWYRF-UHFFFAOYSA-N
XLogP0.10
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]acetate (CID 134460646) is 2-[2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]acetate is COC(=O)C(C)(C)CC(C)(Br)C(=O)OCC[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]acetate?
The InChIKey is MHJGULGBOOWYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrNO6/c1-14(2,12(20)22-6)10-15(3,16)13(21)23-8-7-17(4,5)9-11(18)19/h7-10H2,1-6H3.
What are the key properties of 2-[2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]acetate?
2-[2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]acetate has a molecular weight of 396.28 g/mol, XLogP of 0.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-5-methoxy-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 134460646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).