[2,4-bis(2-acetyloxyethyl)-3-methylphenyl]azanium acetate

C17H25NO6 — CID 3022863

IUPAC[2,4-bis(2-acetyloxyethyl)-3-methylphenyl]azanium acetate
SMILESCC(=O)OCCc1ccc([NH3+])c(CCOC(C)=O)c1C.CC(=O)[O-]
InChIInChI=1S/C15H21NO4.C2H4O2/c1-10-13(6-8-19-11(2)17)4-5-15(16)14(10)7-9-20-12(3)18;1-2(3)4/h4-5H,6-9,16H2,1-3H3;1H3,(H,3,4)
InChIKeyZPQIRKPXCCBPCY-UHFFFAOYSA-N
MW339.39 g/mol
LogP-0.16
Rot. Bonds6

About [2,4-bis(2-acetyloxyethyl)-3-methylphenyl]azanium acetate

[2,4-bis(2-acetyloxyethyl)-3-methylphenyl]azanium acetate (PubChem CID 3022863) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is [2,4-bis(2-acetyloxyethyl)-3-methylphenyl]azanium acetate.

Molecular Properties

Compound Name[2,4-bis(2-acetyloxyethyl)-3-methylphenyl]azanium acetate
PubChem CID3022863
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name[2,4-bis(2-acetyloxyethyl)-3-methylphenyl]azanium acetate
SMILESCC(=O)OCCc1ccc([NH3+])c(CCOC(C)=O)c1C.CC(=O)[O-]
InChIInChI=1S/C15H21NO4.C2H4O2/c1-10-13(6-8-19-11(2)17)4-5-15(16)14(10)7-9-20-12(3)18;1-2(3)4/h4-5H,6-9,16H2,1-3H3;1H3,(H,3,4)
InChIKeyZPQIRKPXCCBPCY-UHFFFAOYSA-N
XLogP-0.16
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2,4-bis(2-acetyloxyethyl)-3-methylphenyl]azanium acetate?
The IUPAC name of [2,4-bis(2-acetyloxyethyl)-3-methylphenyl]azanium acetate (CID 3022863) is [2,4-bis(2-acetyloxyethyl)-3-methylphenyl]azanium acetate.
What is the SMILES notation for [2,4-bis(2-acetyloxyethyl)-3-methylphenyl]azanium acetate?
The canonical SMILES for [2,4-bis(2-acetyloxyethyl)-3-methylphenyl]azanium acetate is CC(=O)OCCc1ccc([NH3+])c(CCOC(C)=O)c1C.CC(=O)[O-].
What is the InChIKey of [2,4-bis(2-acetyloxyethyl)-3-methylphenyl]azanium acetate?
The InChIKey is ZPQIRKPXCCBPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4.C2H4O2/c1-10-13(6-8-19-11(2)17)4-5-15(16)14(10)7-9-20-12(3)18;1-2(3)4/h4-5H,6-9,16H2,1-3H3;1H3,(H,3,4).
What are the key properties of [2,4-bis(2-acetyloxyethyl)-3-methylphenyl]azanium acetate?
[2,4-bis(2-acetyloxyethyl)-3-methylphenyl]azanium acetate has a molecular weight of 339.39 g/mol, XLogP of -0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(2-acetyloxyethyl)-3-methylphenyl]azanium acetate is sourced from PubChem (CID 3022863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).