2-(4-acetyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-dimethylazanium chloride

C16H26ClNO3 — CID 13758

IUPAC2-(4-acetyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-dimethylazanium chloride
SMILESCC(=O)Oc1cc(C(C)C)c(OCC[NH+](C)C)cc1C.[Cl-]
InChIInChI=1S/C16H25NO3.ClH/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6;/h9-11H,7-8H2,1-6H3;1H
InChIKeyIPWGSXZCDPTDEH-UHFFFAOYSA-N
MW315.84 g/mol
LogP-1.43
Rot. Bonds6

About 2-(4-acetyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-dimethylazanium chloride

2-(4-acetyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-dimethylazanium chloride (PubChem CID 13758) has the molecular formula C16H26ClNO3 and a molecular weight of 315.84 g/mol. Its IUPAC name is 2-(4-acetyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-(4-acetyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-dimethylazanium chloride
PubChem CID13758
Molecular FormulaC16H26ClNO3
Molecular Weight315.84 g/mol
Exact Mass315.16
IUPAC Name2-(4-acetyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-dimethylazanium chloride
SMILESCC(=O)Oc1cc(C(C)C)c(OCC[NH+](C)C)cc1C.[Cl-]
InChIInChI=1S/C16H25NO3.ClH/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6;/h9-11H,7-8H2,1-6H3;1H
InChIKeyIPWGSXZCDPTDEH-UHFFFAOYSA-N
XLogP-1.43
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.84
LogP ≤ 5-1.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-dimethylazanium chloride?
The IUPAC name of 2-(4-acetyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-dimethylazanium chloride (CID 13758) is 2-(4-acetyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-dimethylazanium chloride.
What is the SMILES notation for 2-(4-acetyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-dimethylazanium chloride?
The canonical SMILES for 2-(4-acetyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-dimethylazanium chloride is CC(=O)Oc1cc(C(C)C)c(OCC[NH+](C)C)cc1C.[Cl-].
What is the InChIKey of 2-(4-acetyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-dimethylazanium chloride?
The InChIKey is IPWGSXZCDPTDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3.ClH/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6;/h9-11H,7-8H2,1-6H3;1H.
What are the key properties of 2-(4-acetyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-dimethylazanium chloride?
2-(4-acetyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-dimethylazanium chloride has a molecular weight of 315.84 g/mol, XLogP of -1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyloxy-5-methyl-2-propan-2-ylphenoxy)ethyl-dimethylazanium chloride is sourced from PubChem (CID 13758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).