3-acetyloxybutan-2-yl(trimethyl)azanium iodide

C9H20INO2 — CID 21144721

IUPAC3-acetyloxybutan-2-yl(trimethyl)azanium iodide
SMILESCC(=O)OC(C)C(C)[N+](C)(C)C.[I-]
InChIInChI=1S/C9H20NO2.HI/c1-7(10(4,5)6)8(2)12-9(3)11;/h7-8H,1-6H3;1H/q+1;/p-1
InChIKeyXFNYIVRPLRQFAG-UHFFFAOYSA-M
MW301.17 g/mol
LogP-1.96
Rot. Bonds3

About 3-acetyloxybutan-2-yl(trimethyl)azanium iodide

3-acetyloxybutan-2-yl(trimethyl)azanium iodide (PubChem CID 21144721) has the molecular formula C9H20INO2 and a molecular weight of 301.17 g/mol. Its IUPAC name is 3-acetyloxybutan-2-yl(trimethyl)azanium iodide.

Molecular Properties

Compound Name3-acetyloxybutan-2-yl(trimethyl)azanium iodide
PubChem CID21144721
Molecular FormulaC9H20INO2
Molecular Weight301.17 g/mol
Exact Mass301.05
IUPAC Name3-acetyloxybutan-2-yl(trimethyl)azanium iodide
SMILESCC(=O)OC(C)C(C)[N+](C)(C)C.[I-]
InChIInChI=1S/C9H20NO2.HI/c1-7(10(4,5)6)8(2)12-9(3)11;/h7-8H,1-6H3;1H/q+1;/p-1
InChIKeyXFNYIVRPLRQFAG-UHFFFAOYSA-M
XLogP-1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 5-1.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxybutan-2-yl(trimethyl)azanium iodide?
The IUPAC name of 3-acetyloxybutan-2-yl(trimethyl)azanium iodide (CID 21144721) is 3-acetyloxybutan-2-yl(trimethyl)azanium iodide.
What is the SMILES notation for 3-acetyloxybutan-2-yl(trimethyl)azanium iodide?
The canonical SMILES for 3-acetyloxybutan-2-yl(trimethyl)azanium iodide is CC(=O)OC(C)C(C)[N+](C)(C)C.[I-].
What is the InChIKey of 3-acetyloxybutan-2-yl(trimethyl)azanium iodide?
The InChIKey is XFNYIVRPLRQFAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO2.HI/c1-7(10(4,5)6)8(2)12-9(3)11;/h7-8H,1-6H3;1H/q+1;/p-1.
What are the key properties of 3-acetyloxybutan-2-yl(trimethyl)azanium iodide?
3-acetyloxybutan-2-yl(trimethyl)azanium iodide has a molecular weight of 301.17 g/mol, XLogP of -1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxybutan-2-yl(trimethyl)azanium iodide is sourced from PubChem (CID 21144721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).