3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride

C11H24ClNO5 — CID 175496067

IUPAC3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride
SMILESCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.CCO.Cl
InChIInChI=1S/C9H17NO4.C2H6O.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;1-2-3;/h8H,5-6H2,1-4H3;3H,2H2,1H3;1H
InChIKeyXSLXKORRUFYVDX-UHFFFAOYSA-N
MW285.77 g/mol
LogP-0.82
Rot. Bonds5

About 3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride

3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride (PubChem CID 175496067) has the molecular formula C11H24ClNO5 and a molecular weight of 285.77 g/mol. Its IUPAC name is 3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride.

Molecular Properties

Compound Name3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride
PubChem CID175496067
Molecular FormulaC11H24ClNO5
Molecular Weight285.77 g/mol
Exact Mass285.13
IUPAC Name3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride
SMILESCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.CCO.Cl
InChIInChI=1S/C9H17NO4.C2H6O.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;1-2-3;/h8H,5-6H2,1-4H3;3H,2H2,1H3;1H
InChIKeyXSLXKORRUFYVDX-UHFFFAOYSA-N
XLogP-0.82
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride?
The IUPAC name of 3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride (CID 175496067) is 3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride.
What is the SMILES notation for 3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride?
The canonical SMILES for 3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride is CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.CCO.Cl.
What is the InChIKey of 3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride?
The InChIKey is XSLXKORRUFYVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4.C2H6O.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;1-2-3;/h8H,5-6H2,1-4H3;3H,2H2,1H3;1H.
What are the key properties of 3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride?
3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride has a molecular weight of 285.77 g/mol, XLogP of -0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride is sourced from PubChem (CID 175496067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).