4-butan-2-yloxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium

C13H27NO2 — CID 134450031

IUPAC4-butan-2-yloxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium
SMILESCCC(C)OC1CC(C)(C)[NH+]([O-])C(C)(C)C1
InChIInChI=1S/C13H27NO2/c1-7-10(2)16-11-8-12(3,4)14(15)13(5,6)9-11/h10-11,14H,7-9H2,1-6H3
InChIKeyKRXPTKAIBQLYAJ-UHFFFAOYSA-N
MW229.36 g/mol
LogP1.90
Rot. Bonds3

About 4-butan-2-yloxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium

4-butan-2-yloxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium (PubChem CID 134450031) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 4-butan-2-yloxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium.

Molecular Properties

Compound Name4-butan-2-yloxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium
PubChem CID134450031
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name4-butan-2-yloxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium
SMILESCCC(C)OC1CC(C)(C)[NH+]([O-])C(C)(C)C1
InChIInChI=1S/C13H27NO2/c1-7-10(2)16-11-8-12(3,4)14(15)13(5,6)9-11/h10-11,14H,7-9H2,1-6H3
InChIKeyKRXPTKAIBQLYAJ-UHFFFAOYSA-N
XLogP1.90
TPSA36.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium?
The IUPAC name of 4-butan-2-yloxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium (CID 134450031) is 4-butan-2-yloxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium.
What is the SMILES notation for 4-butan-2-yloxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium?
The canonical SMILES for 4-butan-2-yloxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium is CCC(C)OC1CC(C)(C)[NH+]([O-])C(C)(C)C1.
What is the InChIKey of 4-butan-2-yloxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium?
The InChIKey is KRXPTKAIBQLYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-7-10(2)16-11-8-12(3,4)14(15)13(5,6)9-11/h10-11,14H,7-9H2,1-6H3.
What are the key properties of 4-butan-2-yloxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium?
4-butan-2-yloxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium has a molecular weight of 229.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium is sourced from PubChem (CID 134450031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).