[1-(3-piperidin-1-ium-1-ylprop-1-ynyl)cyclohexyl] acetate

C16H26NO2+ — CID 3305218

IUPAC[1-(3-piperidin-1-ium-1-ylprop-1-ynyl)cyclohexyl] acetate
SMILESCC(=O)OC1(C#CC[NH+]2CCCCC2)CCCCC1
InChIInChI=1S/C16H25NO2/c1-15(18)19-16(9-4-2-5-10-16)11-8-14-17-12-6-3-7-13-17/h2-7,9-10,12-14H2,1H3/p+1
InChIKeyFPVCCWHEAHLKQT-UHFFFAOYSA-O
MW264.39 g/mol
LogP1.32
Rot. Bonds2

About [1-(3-piperidin-1-ium-1-ylprop-1-ynyl)cyclohexyl] acetate

[1-(3-piperidin-1-ium-1-ylprop-1-ynyl)cyclohexyl] acetate (PubChem CID 3305218) has the molecular formula C16H26NO2+ and a molecular weight of 264.39 g/mol. Its IUPAC name is [1-(3-piperidin-1-ium-1-ylprop-1-ynyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[1-(3-piperidin-1-ium-1-ylprop-1-ynyl)cyclohexyl] acetate
PubChem CID3305218
Molecular FormulaC16H26NO2+
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC Name[1-(3-piperidin-1-ium-1-ylprop-1-ynyl)cyclohexyl] acetate
SMILESCC(=O)OC1(C#CC[NH+]2CCCCC2)CCCCC1
InChIInChI=1S/C16H25NO2/c1-15(18)19-16(9-4-2-5-10-16)11-8-14-17-12-6-3-7-13-17/h2-7,9-10,12-14H2,1H3/p+1
InChIKeyFPVCCWHEAHLKQT-UHFFFAOYSA-O
XLogP1.32
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.32
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

[1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexyl] acetate
CID 3327362
[1-(3-piperidin-1-ylprop-1-ynyl)cyclohexyl] acetate
CID 847499
[1-[3-(N-ethylanilino)prop-1-ynyl]cyclohexyl] acetate
CID 4229233
[1-(2-cyclohexylethynyl)cyclopentyl] acetate
CID 177097414
1-[3-(4-methylpiperazine-1,4-diium-1-yl)prop-1-ynyl]cyclohexan-1-ol
CID 6942636
[(2R)-6-piperidin-1-ium-1-ylhex-4-yn-2-yl] acetate
CID 2057474
6-piperidin-1-ium-1-ylhex-4-yn-3-yl acetate chloride
CID 21233689
(1-hydroxycyclooctyl) acetate
CID 91039609
(1-methylcyclohexyl) acetate;propane
CID 143035856
[1-[3-[(4-methylphenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]prop-1-ynyl]cyclohexyl] acetate
CID 53381148
[1-[3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]prop-1-ynyl]cyclohexyl] acetate
CID 714465
bis(1-ethynylcyclohexyl) butanedioate
CID 169227439

Frequently Asked Questions

What is the IUPAC name of [1-(3-piperidin-1-ium-1-ylprop-1-ynyl)cyclohexyl] acetate?
The IUPAC name of [1-(3-piperidin-1-ium-1-ylprop-1-ynyl)cyclohexyl] acetate (CID 3305218) is [1-(3-piperidin-1-ium-1-ylprop-1-ynyl)cyclohexyl] acetate.
What is the SMILES notation for [1-(3-piperidin-1-ium-1-ylprop-1-ynyl)cyclohexyl] acetate?
The canonical SMILES for [1-(3-piperidin-1-ium-1-ylprop-1-ynyl)cyclohexyl] acetate is CC(=O)OC1(C#CC[NH+]2CCCCC2)CCCCC1.
What is the InChIKey of [1-(3-piperidin-1-ium-1-ylprop-1-ynyl)cyclohexyl] acetate?
The InChIKey is FPVCCWHEAHLKQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25NO2/c1-15(18)19-16(9-4-2-5-10-16)11-8-14-17-12-6-3-7-13-17/h2-7,9-10,12-14H2,1H3/p+1.
What are the key properties of [1-(3-piperidin-1-ium-1-ylprop-1-ynyl)cyclohexyl] acetate?
[1-(3-piperidin-1-ium-1-ylprop-1-ynyl)cyclohexyl] acetate has a molecular weight of 264.39 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-piperidin-1-ium-1-ylprop-1-ynyl)cyclohexyl] acetate is sourced from PubChem (CID 3305218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).