1-piperidin-4-yloxyoct-6-yn-3-one

C13H21NO2 — CID 116572408

IUPAC1-piperidin-4-yloxyoct-6-yn-3-one
SMILESCC#CCCC(=O)CCOC1CCNCC1
InChIInChI=1S/C13H21NO2/c1-2-3-4-5-12(15)8-11-16-13-6-9-14-10-7-13/h13-14H,4-11H2,1H3
InChIKeyQKAOIUYKZPYLOE-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.52
Rot. Bonds6

About 1-piperidin-4-yloxyoct-6-yn-3-one

1-piperidin-4-yloxyoct-6-yn-3-one (PubChem CID 116572408) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-piperidin-4-yloxyoct-6-yn-3-one.

Molecular Properties

Compound Name1-piperidin-4-yloxyoct-6-yn-3-one
PubChem CID116572408
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-piperidin-4-yloxyoct-6-yn-3-one
SMILESCC#CCCC(=O)CCOC1CCNCC1
InChIInChI=1S/C13H21NO2/c1-2-3-4-5-12(15)8-11-16-13-6-9-14-10-7-13/h13-14H,4-11H2,1H3
InChIKeyQKAOIUYKZPYLOE-UHFFFAOYSA-N
XLogP1.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
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 1-piperidin-4-yloxyoct-6-yn-3-one?
The IUPAC name of 1-piperidin-4-yloxyoct-6-yn-3-one (CID 116572408) is 1-piperidin-4-yloxyoct-6-yn-3-one.
What is the SMILES notation for 1-piperidin-4-yloxyoct-6-yn-3-one?
The canonical SMILES for 1-piperidin-4-yloxyoct-6-yn-3-one is CC#CCCC(=O)CCOC1CCNCC1.
What is the InChIKey of 1-piperidin-4-yloxyoct-6-yn-3-one?
The InChIKey is QKAOIUYKZPYLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-3-4-5-12(15)8-11-16-13-6-9-14-10-7-13/h13-14H,4-11H2,1H3.
What are the key properties of 1-piperidin-4-yloxyoct-6-yn-3-one?
1-piperidin-4-yloxyoct-6-yn-3-one has a molecular weight of 223.32 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-4-yloxyoct-6-yn-3-one is sourced from PubChem (CID 116572408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).