2-(3-acetyloxyoxan-2-yl)oxyethyl-dimethyl-prop-2-ynylazanium

C14H24NO4+ — CID 146668938

IUPAC2-(3-acetyloxyoxan-2-yl)oxyethyl-dimethyl-prop-2-ynylazanium
SMILESC#CC[N+](C)(C)CCOC1OCCCC1OC(C)=O
InChIInChI=1S/C14H24NO4/c1-5-8-15(3,4)9-11-18-14-13(19-12(2)16)7-6-10-17-14/h1,13-14H,6-11H2,2-4H3/q+1
InChIKeyJIVYGRAHPVFPCK-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.78
Rot. Bonds6

About 2-(3-acetyloxyoxan-2-yl)oxyethyl-dimethyl-prop-2-ynylazanium

2-(3-acetyloxyoxan-2-yl)oxyethyl-dimethyl-prop-2-ynylazanium (PubChem CID 146668938) has the molecular formula C14H24NO4+ and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-(3-acetyloxyoxan-2-yl)oxyethyl-dimethyl-prop-2-ynylazanium.

Molecular Properties

Compound Name2-(3-acetyloxyoxan-2-yl)oxyethyl-dimethyl-prop-2-ynylazanium
PubChem CID146668938
Molecular FormulaC14H24NO4+
Molecular Weight270.35 g/mol
Exact Mass270.17
IUPAC Name2-(3-acetyloxyoxan-2-yl)oxyethyl-dimethyl-prop-2-ynylazanium
SMILESC#CC[N+](C)(C)CCOC1OCCCC1OC(C)=O
InChIInChI=1S/C14H24NO4/c1-5-8-15(3,4)9-11-18-14-13(19-12(2)16)7-6-10-17-14/h1,13-14H,6-11H2,2-4H3/q+1
InChIKeyJIVYGRAHPVFPCK-UHFFFAOYSA-N
XLogP0.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl-prop-2-ynyl-[4-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybutyl]azanium
CID 146629498
dimethyl-prop-2-ynyl-[2-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium
CID 146629266
dimethyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]azanium
CID 146629433
2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl-dimethyl-prop-2-ynylazanium
CID 146629501
dimethyl-[2-oxo-2-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]-prop-2-ynylazanium
CID 162770862
[2-(hydroxymethyl)oxan-3-yl] acetate
CID 164943022
dimethyl-prop-2-ynyl-[2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxyethyl]azanium iodide
CID 146629272
acetic acid;[(2S,3S)-2-bromooxan-3-yl] acetate
CID 170946970
chloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;dimethyl-[2-oxo-2-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-prop-2-ynylazanium;dimethyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;dimethyl-prop-2-ynyl-[2-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium
CID 163816978
chloromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;cyclopropyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-dimethyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium;fluoromethyl-methyl-prop-2-ynyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium
CID 163572165
(3-fluorooxan-2-yl) acetate
CID 134578078
dimethyl-[4-oxo-4-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutyl]-prop-2-ynylazanium
CID 146629276

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyloxyoxan-2-yl)oxyethyl-dimethyl-prop-2-ynylazanium?
The IUPAC name of 2-(3-acetyloxyoxan-2-yl)oxyethyl-dimethyl-prop-2-ynylazanium (CID 146668938) is 2-(3-acetyloxyoxan-2-yl)oxyethyl-dimethyl-prop-2-ynylazanium.
What is the SMILES notation for 2-(3-acetyloxyoxan-2-yl)oxyethyl-dimethyl-prop-2-ynylazanium?
The canonical SMILES for 2-(3-acetyloxyoxan-2-yl)oxyethyl-dimethyl-prop-2-ynylazanium is C#CC[N+](C)(C)CCOC1OCCCC1OC(C)=O.
What is the InChIKey of 2-(3-acetyloxyoxan-2-yl)oxyethyl-dimethyl-prop-2-ynylazanium?
The InChIKey is JIVYGRAHPVFPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24NO4/c1-5-8-15(3,4)9-11-18-14-13(19-12(2)16)7-6-10-17-14/h1,13-14H,6-11H2,2-4H3/q+1.
What are the key properties of 2-(3-acetyloxyoxan-2-yl)oxyethyl-dimethyl-prop-2-ynylazanium?
2-(3-acetyloxyoxan-2-yl)oxyethyl-dimethyl-prop-2-ynylazanium has a molecular weight of 270.35 g/mol, XLogP of 0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyloxyoxan-2-yl)oxyethyl-dimethyl-prop-2-ynylazanium is sourced from PubChem (CID 146668938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).