(3-ethyl-5-methoxy-5-oxopentan-2-yl)-trimethylazanium

C11H24NO2+ — CID 54458517

IUPAC(3-ethyl-5-methoxy-5-oxopentan-2-yl)-trimethylazanium
SMILESCCC(CC(=O)OC)C(C)[N+](C)(C)C
InChIInChI=1S/C11H24NO2/c1-7-10(8-11(13)14-6)9(2)12(3,4)5/h9-10H,7-8H2,1-6H3/q+1
InChIKeyWZXPPLFNJIDXGP-UHFFFAOYSA-N
MW202.32 g/mol
LogP1.67
Rot. Bonds5

About (3-ethyl-5-methoxy-5-oxopentan-2-yl)-trimethylazanium

(3-ethyl-5-methoxy-5-oxopentan-2-yl)-trimethylazanium (PubChem CID 54458517) has the molecular formula C11H24NO2+ and a molecular weight of 202.32 g/mol. Its IUPAC name is (3-ethyl-5-methoxy-5-oxopentan-2-yl)-trimethylazanium.

Molecular Properties

Compound Name(3-ethyl-5-methoxy-5-oxopentan-2-yl)-trimethylazanium
PubChem CID54458517
Molecular FormulaC11H24NO2+
Molecular Weight202.32 g/mol
Exact Mass202.18
IUPAC Name(3-ethyl-5-methoxy-5-oxopentan-2-yl)-trimethylazanium
SMILESCCC(CC(=O)OC)C(C)[N+](C)(C)C
InChIInChI=1S/C11H24NO2/c1-7-10(8-11(13)14-6)9(2)12(3,4)5/h9-10H,7-8H2,1-6H3/q+1
InChIKeyWZXPPLFNJIDXGP-UHFFFAOYSA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-5-methoxy-5-oxopentan-2-yl)-trimethylazanium?
The IUPAC name of (3-ethyl-5-methoxy-5-oxopentan-2-yl)-trimethylazanium (CID 54458517) is (3-ethyl-5-methoxy-5-oxopentan-2-yl)-trimethylazanium.
What is the SMILES notation for (3-ethyl-5-methoxy-5-oxopentan-2-yl)-trimethylazanium?
The canonical SMILES for (3-ethyl-5-methoxy-5-oxopentan-2-yl)-trimethylazanium is CCC(CC(=O)OC)C(C)[N+](C)(C)C.
What is the InChIKey of (3-ethyl-5-methoxy-5-oxopentan-2-yl)-trimethylazanium?
The InChIKey is WZXPPLFNJIDXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24NO2/c1-7-10(8-11(13)14-6)9(2)12(3,4)5/h9-10H,7-8H2,1-6H3/q+1.
What are the key properties of (3-ethyl-5-methoxy-5-oxopentan-2-yl)-trimethylazanium?
(3-ethyl-5-methoxy-5-oxopentan-2-yl)-trimethylazanium has a molecular weight of 202.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5-methoxy-5-oxopentan-2-yl)-trimethylazanium is sourced from PubChem (CID 54458517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).