2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium

C15H22NO4+ — CID 140799841

IUPAC2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium
SMILESCC[NH+](CC)CCOC(=O)c1ccccc1OC(C)=O
InChIInChI=1S/C15H21NO4/c1-4-16(5-2)10-11-19-15(18)13-8-6-7-9-14(13)20-12(3)17/h6-9H,4-5,10-11H2,1-3H3/p+1
InChIKeyGHIVDTCFLFLOBV-UHFFFAOYSA-O
MW280.34 g/mol
LogP0.69
Rot. Bonds7

About 2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium

2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium (PubChem CID 140799841) has the molecular formula C15H22NO4+ and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium.

Molecular Properties

Compound Name2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium
PubChem CID140799841
Molecular FormulaC15H22NO4+
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium
SMILESCC[NH+](CC)CCOC(=O)c1ccccc1OC(C)=O
InChIInChI=1S/C15H21NO4/c1-4-16(5-2)10-11-19-15(18)13-8-6-7-9-14(13)20-12(3)17/h6-9H,4-5,10-11H2,1-3H3/p+1
InChIKeyGHIVDTCFLFLOBV-UHFFFAOYSA-O
XLogP0.69
TPSA57.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
2-(2-benzoylbenzoyl)oxyethyl-diethylazanium chloride
CID 110173843
4-oxopentyl 2-acetyloxybenzoate
CID 89129205
2-[2-(2-acetyloxybenzoyl)oxyethoxy]acetic acid
CID 124895090
diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 159230948
ethyl 2-acetyloxybenzoate;pyridine
CID 174842838
pentyl 2-(2-methylprop-2-enoyloxy)benzoate
CID 89120577
3-[bromo(triphenyl)-λ5-phosphanyl]propyl 2-acetyloxybenzoate
CID 155388021
[2,2-bis[(2-acetyloxybenzoyl)oxymethyl]-3-(2-carboniodidoyloxybenzoyl)oxypropyl] 2-acetyloxybenzoate
CID 163829030
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium?
The IUPAC name of 2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium (CID 140799841) is 2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium.
What is the SMILES notation for 2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium?
The canonical SMILES for 2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium is CC[NH+](CC)CCOC(=O)c1ccccc1OC(C)=O.
What is the InChIKey of 2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium?
The InChIKey is GHIVDTCFLFLOBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21NO4/c1-4-16(5-2)10-11-19-15(18)13-8-6-7-9-14(13)20-12(3)17/h6-9H,4-5,10-11H2,1-3H3/p+1.
What are the key properties of 2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium?
2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium has a molecular weight of 280.34 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxybenzoyl)oxyethyl-diethylazanium is sourced from PubChem (CID 140799841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).