[3-(4-acetyloxyphenyl)-3-oxopropyl]-diethylazanium

C15H22NO3+ — CID 5124276

IUPAC[3-(4-acetyloxyphenyl)-3-oxopropyl]-diethylazanium
SMILESCC[NH+](CC)CCC(=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C15H21NO3/c1-4-16(5-2)11-10-15(18)13-6-8-14(9-7-13)19-12(3)17/h6-9H,4-5,10-11H2,1-3H3/p+1
InChIKeyQCUFSLKNLQAWCR-UHFFFAOYSA-O
MW264.35 g/mol
LogP1.11
Rot. Bonds7

About [3-(4-acetyloxyphenyl)-3-oxopropyl]-diethylazanium

[3-(4-acetyloxyphenyl)-3-oxopropyl]-diethylazanium (PubChem CID 5124276) has the molecular formula C15H22NO3+ and a molecular weight of 264.35 g/mol. Its IUPAC name is [3-(4-acetyloxyphenyl)-3-oxopropyl]-diethylazanium.

Molecular Properties

Compound Name[3-(4-acetyloxyphenyl)-3-oxopropyl]-diethylazanium
PubChem CID5124276
Molecular FormulaC15H22NO3+
Molecular Weight264.35 g/mol
Exact Mass264.16
IUPAC Name[3-(4-acetyloxyphenyl)-3-oxopropyl]-diethylazanium
SMILESCC[NH+](CC)CCC(=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C15H21NO3/c1-4-16(5-2)11-10-15(18)13-6-8-14(9-7-13)19-12(3)17/h6-9H,4-5,10-11H2,1-3H3/p+1
InChIKeyQCUFSLKNLQAWCR-UHFFFAOYSA-O
XLogP1.11
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-acetyloxybenzoyl)amino]propyl-diethylazanium
CID 7276859
diethyl-[3-[4-(3-methylbutoxy)phenyl]-3-oxopropyl]azanium chloride
CID 44657526
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
[4-(diethylcarbamoyl)phenyl] acetate
CID 683590
(4-carbonochloridoylphenyl) acetate
CID 2756254
[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenyl] acetate
CID 71316043
bis[3-(4-methoxyphenyl)-3-oxopropyl]-methylazanium chloride
CID 11760996
[4-(2-thiocyanatoacetyl)phenyl] acetate
CID 15486551
[4-[4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
CID 6767
[4-(4-acetylphenoxy)phenyl] acetate
CID 86194882
[4-[(2Z,4E)-4-(4-acetyloxyphenyl)hexa-2,4-dien-3-yl]phenyl] acetate
CID 24884313
[4-[2-oxo-2-[4-tri(propan-2-yl)silyloxyphenyl]ethyl]phenyl] acetate
CID 58743063

Frequently Asked Questions

What is the IUPAC name of [3-(4-acetyloxyphenyl)-3-oxopropyl]-diethylazanium?
The IUPAC name of [3-(4-acetyloxyphenyl)-3-oxopropyl]-diethylazanium (CID 5124276) is [3-(4-acetyloxyphenyl)-3-oxopropyl]-diethylazanium.
What is the SMILES notation for [3-(4-acetyloxyphenyl)-3-oxopropyl]-diethylazanium?
The canonical SMILES for [3-(4-acetyloxyphenyl)-3-oxopropyl]-diethylazanium is CC[NH+](CC)CCC(=O)c1ccc(OC(C)=O)cc1.
What is the InChIKey of [3-(4-acetyloxyphenyl)-3-oxopropyl]-diethylazanium?
The InChIKey is QCUFSLKNLQAWCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21NO3/c1-4-16(5-2)11-10-15(18)13-6-8-14(9-7-13)19-12(3)17/h6-9H,4-5,10-11H2,1-3H3/p+1.
What are the key properties of [3-(4-acetyloxyphenyl)-3-oxopropyl]-diethylazanium?
[3-(4-acetyloxyphenyl)-3-oxopropyl]-diethylazanium has a molecular weight of 264.35 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-acetyloxyphenyl)-3-oxopropyl]-diethylazanium is sourced from PubChem (CID 5124276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).