(3-ethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate

C15H25NO2 — CID 754759

IUPAC(3-ethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate
SMILESCCC(C#CCN1CCCCC1)(CC)OC(C)=O
InChIInChI=1S/C15H25NO2/c1-4-15(5-2,18-14(3)17)10-9-13-16-11-7-6-8-12-16/h4-8,11-13H2,1-3H3
InChIKeyADBMCMYNEQAAJV-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.60
Rot. Bonds4

About (3-ethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate

(3-ethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate (PubChem CID 754759) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (3-ethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate.

Molecular Properties

Compound Name(3-ethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate
PubChem CID754759
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name(3-ethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate
SMILESCCC(C#CCN1CCCCC1)(CC)OC(C)=O
InChIInChI=1S/C15H25NO2/c1-4-15(5-2,18-14(3)17)10-9-13-16-11-7-6-8-12-16/h4-8,11-13H2,1-3H3
InChIKeyADBMCMYNEQAAJV-UHFFFAOYSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.60
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 (3-ethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate?
The IUPAC name of (3-ethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate (CID 754759) is (3-ethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate.
What is the SMILES notation for (3-ethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate?
The canonical SMILES for (3-ethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate is CCC(C#CCN1CCCCC1)(CC)OC(C)=O.
What is the InChIKey of (3-ethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate?
The InChIKey is ADBMCMYNEQAAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-4-15(5-2,18-14(3)17)10-9-13-16-11-7-6-8-12-16/h4-8,11-13H2,1-3H3.
What are the key properties of (3-ethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate?
(3-ethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate has a molecular weight of 251.37 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-6-piperidin-1-ylhex-4-yn-3-yl) acetate is sourced from PubChem (CID 754759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).