6-piperidin-1-ylhex-4-yn-3-yl acetate

C13H21NO2 — CID 2840887

IUPAC6-piperidin-1-ylhex-4-yn-3-yl acetate
SMILESCCC(C#CCN1CCCCC1)OC(C)=O
InChIInChI=1S/C13H21NO2/c1-3-13(16-12(2)15)8-7-11-14-9-5-4-6-10-14/h13H,3-6,9-11H2,1-2H3
InChIKeyMWQCPJDLBAQOKZ-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.82
Rot. Bonds3

About 6-piperidin-1-ylhex-4-yn-3-yl acetate

6-piperidin-1-ylhex-4-yn-3-yl acetate (PubChem CID 2840887) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 6-piperidin-1-ylhex-4-yn-3-yl acetate.

Molecular Properties

Compound Name6-piperidin-1-ylhex-4-yn-3-yl acetate
PubChem CID2840887
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name6-piperidin-1-ylhex-4-yn-3-yl acetate
SMILESCCC(C#CCN1CCCCC1)OC(C)=O
InChIInChI=1S/C13H21NO2/c1-3-13(16-12(2)15)8-7-11-14-9-5-4-6-10-14/h13H,3-6,9-11H2,1-2H3
InChIKeyMWQCPJDLBAQOKZ-UHFFFAOYSA-N
XLogP1.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-piperidin-1-ylhex-4-yn-3-yl acetate?
The IUPAC name of 6-piperidin-1-ylhex-4-yn-3-yl acetate (CID 2840887) is 6-piperidin-1-ylhex-4-yn-3-yl acetate.
What is the SMILES notation for 6-piperidin-1-ylhex-4-yn-3-yl acetate?
The canonical SMILES for 6-piperidin-1-ylhex-4-yn-3-yl acetate is CCC(C#CCN1CCCCC1)OC(C)=O.
What is the InChIKey of 6-piperidin-1-ylhex-4-yn-3-yl acetate?
The InChIKey is MWQCPJDLBAQOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-13(16-12(2)15)8-7-11-14-9-5-4-6-10-14/h13H,3-6,9-11H2,1-2H3.
What are the key properties of 6-piperidin-1-ylhex-4-yn-3-yl acetate?
6-piperidin-1-ylhex-4-yn-3-yl acetate has a molecular weight of 223.32 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperidin-1-ylhex-4-yn-3-yl acetate is sourced from PubChem (CID 2840887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).