5-acetyloxyhex-2-ynyl(diethyl)azanium

C12H22NO2+ — CID 3307810

IUPAC5-acetyloxyhex-2-ynyl(diethyl)azanium
SMILESCC[NH+](CC)CC#CCC(C)OC(C)=O
InChIInChI=1S/C12H21NO2/c1-5-13(6-2)10-8-7-9-11(3)15-12(4)14/h11H,5-6,9-10H2,1-4H3/p+1
InChIKeyUKQXNWIHLRWUPD-UHFFFAOYSA-O
MW212.31 g/mol
LogP0.26
Rot. Bonds5

About 5-acetyloxyhex-2-ynyl(diethyl)azanium

5-acetyloxyhex-2-ynyl(diethyl)azanium (PubChem CID 3307810) has the molecular formula C12H22NO2+ and a molecular weight of 212.31 g/mol. Its IUPAC name is 5-acetyloxyhex-2-ynyl(diethyl)azanium.

Molecular Properties

Compound Name5-acetyloxyhex-2-ynyl(diethyl)azanium
PubChem CID3307810
Molecular FormulaC12H22NO2+
Molecular Weight212.31 g/mol
Exact Mass212.16
IUPAC Name5-acetyloxyhex-2-ynyl(diethyl)azanium
SMILESCC[NH+](CC)CC#CCC(C)OC(C)=O
InChIInChI=1S/C12H21NO2/c1-5-13(6-2)10-8-7-9-11(3)15-12(4)14/h11H,5-6,9-10H2,1-4H3/p+1
InChIKeyUKQXNWIHLRWUPD-UHFFFAOYSA-O
XLogP0.26
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-6-piperidin-1-ium-1-ylhex-4-yn-2-yl] acetate
CID 2057474
hept-4-yn-2-yl methyl carbonate
CID 139642735
1-(2-acetyloxypropylselanyl)propan-2-yl acetate
CID 132988773
azane;pentan-2-yl acetate
CID 174372937
[(2S)-1-bromopropan-2-yl] acetate
CID 13129281
2-acetyloxypropyl(203Hg)mercury-203
CID 23724955
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
butan-2-yl acetate;2-methylpropan-1-ol
CID 158287045
propane;propan-2-yl acetate
CID 23325886
[(2R,4S)-4-hydroxypentan-2-yl] acetate
CID 12014618
1-(2-acetyloxypropyldiazenyl)propan-2-yl acetate
CID 22363633
2-acetyloxypropyl(197Hg)mercury-197;hydrate
CID 23724952

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxyhex-2-ynyl(diethyl)azanium?
The IUPAC name of 5-acetyloxyhex-2-ynyl(diethyl)azanium (CID 3307810) is 5-acetyloxyhex-2-ynyl(diethyl)azanium.
What is the SMILES notation for 5-acetyloxyhex-2-ynyl(diethyl)azanium?
The canonical SMILES for 5-acetyloxyhex-2-ynyl(diethyl)azanium is CC[NH+](CC)CC#CCC(C)OC(C)=O.
What is the InChIKey of 5-acetyloxyhex-2-ynyl(diethyl)azanium?
The InChIKey is UKQXNWIHLRWUPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21NO2/c1-5-13(6-2)10-8-7-9-11(3)15-12(4)14/h11H,5-6,9-10H2,1-4H3/p+1.
What are the key properties of 5-acetyloxyhex-2-ynyl(diethyl)azanium?
5-acetyloxyhex-2-ynyl(diethyl)azanium has a molecular weight of 212.31 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxyhex-2-ynyl(diethyl)azanium is sourced from PubChem (CID 3307810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).